CID 137656564

Chembl4106211

Structural Information

Molecular Formula
C30H42O9
SMILES
CC(CC(=O)CC(C)(C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)CO)C)O)C)C
InChI
InChI=1S/C30H42O9/c1-15(9-16(32)12-29(5,39)25(37)38)17-10-22(36)30(6)24-18(33)11-20-26(2,8-7-21(35)27(20,3)14-31)23(24)19(34)13-28(17,30)4/h15,17-18,20,31,33,39H,7-14H2,1-6H3,(H,37,38)/t15?,17-,18+,20-,26+,27?,28-,29?,30+/m1/s1
InChIKey
INYGYBPRGVBVKJ-GQGQDMEXSA-N
Compound name
2-hydroxy-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-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

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.29018 221.3
[M+Na]+ 569.27212 225.2
[M-H]- 545.27562 219.4
[M+NH4]+ 564.31672 236.0
[M+K]+ 585.24606 222.8
[M+H-H2O]+ 529.28016 221.0
[M+HCOO]- 591.28110 219.2
[M+CH3COO]- 605.29675 248.7
[M+Na-2H]- 567.25757 220.2
[M]+ 546.28235 221.5
[M]- 546.28345 221.5
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.