CID 137656565

Chembl4106212

Structural Information

Molecular Formula
C30H42O9
SMILES
CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC(C(=O)C4(C)CO)O)C)O)C)C
InChI
InChI=1S/C30H42O9/c1-14(7-16(32)8-15(2)26(38)39)17-9-22(36)30(6)24-18(33)10-21-27(3,23(24)19(34)12-29(17,30)5)11-20(35)25(37)28(21,4)13-31/h14-15,17-18,20-21,31,33,35H,7-13H2,1-6H3,(H,38,39)/t14?,15?,17-,18+,20?,21-,27+,28?,29-,30+/m1/s1
InChIKey
HEVGRJBCZMHZIA-ISBYAQPVSA-N
Compound name
6-[(5R,7S,10S,13R,14R,17R)-2,7-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.2829 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.29018 219.1
[M+Na]+ 569.27212 221.2
[M+NH4]+ 564.31672 225.8
[M+K]+ 585.24606 215.4
[M-H]- 545.27562 214.4
[M+Na-2H]- 567.25757 216.8
[M]+ 546.28235 217.8
[M]- 546.28345 217.8
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.