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]+ 547.290176 221.3
[M+Na]+ 569.272118 225.2
[M-H]- 545.275624 219.4
[M+NH4]+ 564.316723 236.0
[M+K]+ 585.246058 222.8
[M+H-H2O]+ 529.280160 221.0
[M+HCOO]- 591.281101 219.2
[M+CH3COO]- 605.296751 248.7
[M+Na-2H]- 567.257566 220.2
[M]+ 546.28235142 221.5
[M]- 546.28344858 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.