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]+ 547.290176 219.1
[M+Na]+ 569.272118 223.7
[M-H]- 545.275624 217.5
[M+NH4]+ 564.316723 234.1
[M+K]+ 585.246058 221.7
[M+H-H2O]+ 529.280160 219.4
[M+HCOO]- 591.281101 216.9
[M+CH3COO]- 605.296751 250.2
[M+Na-2H]- 567.257566 217.8
[M]+ 546.28235142 219.8
[M]- 546.28344858 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.