CID 100945784

Chebi:136902

Structural Information

Molecular Formula
C30H48O9
SMILES
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
InChI
InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
InChIKey
YRGNGOBHHWKRFH-VYACWCJYSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.32983 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.33711 228.4
[M+Na]+ 575.31905 229.3
[M+NH4]+ 570.36365 233.8
[M+K]+ 591.29299 226.7
[M-H]- 551.32255 227.6
[M+Na-2H]- 573.30450 222.2
[M]+ 552.32928 227.6
[M]- 552.33038 227.6
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.