CID 137656562

Chembl4106209

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.2829 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.29018 219.1
[M+Na]+ 569.27212 223.7
[M-H]- 545.27562 217.5
[M+NH4]+ 564.31672 234.1
[M+K]+ 585.24606 221.7
[M+H-H2O]+ 529.28016 219.4
[M+HCOO]- 591.28110 216.9
[M+CH3COO]- 605.29675 250.2
[M+Na-2H]- 567.25757 217.8
[M]+ 546.28235 219.8
[M]- 546.28345 219.8
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.