CID 481636

.beta.-d-glucopyranoside, 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecyl o-2,3,4,6-tetra-o-sulfo-.beta.-d-glucopyranosyl-(1->3)-o-2,4,6-tri-o-sulfo-.beta.-d-glucopyranosyl-(1->3)-o-2,4,6-tri-o-sulfo-.beta.d-glucopyranosyl-(1->3)-o-2,4,6-tri-o-sulfo-.beta.-d-glucopyranosyl-(1->3)-, 2,4,6-tris(hydrogen sulfate)

Structural Information

Molecular Formula
C44H63F17O74S16
SMILES
C(CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C44H63F17O74S16/c45-37(46,38(47,48)39(49,50)40(51,52)41(53,54)42(55,56)43(57,58)44(59,60)61)5-3-1-2-4-6-110-32-27(131-147(95,96)97)22(17(125-141(77,78)79)12(116-32)7-111-136(62,63)64)121-33-28(132-148(98,99)100)23(18(126-142(80,81)82)13(117-33)8-112-137(65,66)67)122-34-29(133-149(101,102)103)24(19(127-143(83,84)85)14(118-34)9-113-138(68,69)70)123-35-30(134-150(104,105)106)25(20(128-144(86,87)88)15(119-35)10-114-139(71,72)73)124-36-31(135-151(107,108)109)26(130-146(92,93)94)21(129-145(89,90)91)16(120-36)11-115-140(74,75)76/h12-36H,1-11H2,(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+/m1/s1
InChIKey
VHFGOAYNNYFHIK-GTDRWRPQSA-N
Compound name
[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-disulfooxy-6-(sulfooxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecoxy)-3,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2609.6426 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2610.6499 301.8
[M+Na]+ 2632.6318 303.6
[M-H]- 2608.6353 303.6
[M+NH4]+ 2627.6764 302.8
[M+K]+ 2648.6058 302.0
[M+H-H2O]+ 2592.6399 302.4
[M+HCOO]- 2654.6408 303.0
[M+CH3COO]- 2668.6565 303.3
[M+Na-2H]- 2630.6173 306.5
[M]+ 2609.6421 302.6
[M]- 2609.6431 302.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.