CID 472006

Chembl16738

Structural Information

Molecular Formula
C37H58O5
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)COC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C37H58O5/c1-23(2)24-12-17-37(22-42-30(41)21-32(3,4)20-29(39)40)19-18-35(8)25(31(24)37)10-11-27-34(7)15-14-28(38)33(5,6)26(34)13-16-36(27,35)9/h24-27,31H,1,10-22H2,2-9H3,(H,39,40)/t24-,25+,26-,27+,31+,34-,35+,36+,37+/m0/s1
InChIKey
DZBSEHTUQFSSEC-JKYKHAMTSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

582.4284 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.43568 241.2
[M+Na]+ 605.41762 242.1
[M-H]- 581.42112 241.1
[M+NH4]+ 600.46222 258.5
[M+K]+ 621.39156 236.8
[M+H-H2O]+ 565.42566 235.8
[M+HCOO]- 627.42660 235.5
[M+CH3COO]- 641.44225 260.4
[M+Na-2H]- 603.40307 236.3
[M]+ 582.42785 236.6
[M]- 582.42895 236.6
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.