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]+ 1007.3297 292.3
[M+Na]+ 1029.3117 288.8
[M-H]- 1005.3152 292.4
[M+NH4]+ 1024.3563 292.2
[M+K]+ 1045.2856 291.5
[M+H-H2O]+ 989.31971 292.9
[M+HCOO]- 1051.3207 292.6
[M+CH3COO]- 1065.3363 295.1
[M+Na-2H]- 1027.2971 323.2
[M]+ 1006.3219 286.7
[M]- 1006.3230 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.