CID 137333924

D-cellohexaonate

Structural Information

Molecular Formula
C36H62O32
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)CO)CO)CO)CO)O)O)O)O
InChI
InChI=1S/C36H62O32/c37-1-7(43)26(15(46)20(51)31(57)58)64-33-22(53)16(47)28(9(3-39)60-33)66-35-24(55)18(49)30(11(5-41)62-35)68-36-25(56)19(50)29(12(6-42)63-36)67-34-23(54)17(48)27(10(4-40)61-34)65-32-21(52)14(45)13(44)8(2-38)59-32/h7-30,32-56H,1-6H2,(H,57,58)/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,32+,33+,34+,35+,36+/m1/s1
InChIKey
VNXNZTVFRFQYHM-WLFNWXPVSA-N
Compound name
(2R,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.32245 Da
Monoisotopic Mass

-13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.329726 292.3
[M+Na]+ 1029.311668 288.8
[M-H]- 1005.315174 292.4
[M+NH4]+ 1024.356273 292.2
[M+K]+ 1045.285608 291.5
[M+H-H2O]+ 989.319710 292.9
[M+HCOO]- 1051.320651 292.6
[M+CH3COO]- 1065.336301 295.1
[M+Na-2H]- 1027.297116 323.2
[M]+ 1006.32190142 286.7
[M]- 1006.32299858 286.7
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.