CID 118796853

(3beta,5beta)-3-((6-deoxy-alpha-l-mannopyranosyl)oxy)-14-hydroxycard-20(22)-enolide

Structural Information

Molecular Formula
C30H46O8
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@](O1)(C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O
InChI
InChI=1S/C30H46O8/c1-16-24(32)25(33)26(34)29(4,37-16)38-19-7-10-27(2)18(14-19)5-6-22-21(27)8-11-28(3)20(9-12-30(22,28)35)17-13-23(31)36-15-17/h13,16,18-22,24-26,32-35H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25+,26+,27-,28+,29-,30-/m0/s1
InChIKey
YKTXELZNGPYDJO-GHWIGFALSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-2,6-dimethyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.3193 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32658 225.4
[M+Na]+ 557.30852 228.5
[M-H]- 533.31202 231.0
[M+NH4]+ 552.35312 239.5
[M+K]+ 573.28246 225.8
[M+H-H2O]+ 517.31656 220.9
[M+HCOO]- 579.31750 221.6
[M+CH3COO]- 593.33315 229.5
[M+Na-2H]- 555.29397 220.4
[M]+ 534.31875 219.6
[M]- 534.31985 219.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.