CID 101614384

Chebi:234016

Structural Information

Molecular Formula
C27H44O23
SMILES
CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O)O)O)O)O
InChI
InChI=1S/C27H44O23/c1-41-19-14(33)18(37)26(50-21(19)22(38)39)49-20-10(29)6(28)2-43-27(20)48-9-5-45-25(17(36)13(9)32)47-8-4-44-24(16(35)12(8)31)46-7-3-42-23(40)15(34)11(7)30/h6-21,23-37,40H,2-5H2,1H3,(H,38,39)/t6-,7-,8-,9-,10+,11+,12+,13+,14-,15-,16-,17-,18-,19+,20-,21+,23-,24+,25+,26+,27+/m1/s1
InChIKey
VFGVDXAJNNRINB-AMQZDTNISA-N
Compound name
(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.22736 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.23464 256.1
[M+Na]+ 759.21658 252.8
[M-H]- 735.22008 249.2
[M+NH4]+ 754.26118 254.7
[M+K]+ 775.19052 255.6
[M+H-H2O]+ 719.22462 255.3
[M+HCOO]- 781.22556 256.2
[M+CH3COO]- 795.24121 259.8
[M+Na-2H]- 757.20203 282.6
[M]+ 736.22681 252.2
[M]- 736.22791 252.2
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.