CID 3013535

Chembl186312

Structural Information

Molecular Formula
C37H62O5
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)CC(=O)O)C)CO
InChI
InChI=1S/C37H62O5/c1-23(2)24-12-17-37(22-38)19-18-35(8)25(31(24)37)10-11-27-34(7)15-14-28(33(5,6)26(34)13-16-36(27,35)9)42-30(41)21-32(3,4)20-29(39)40/h23-28,31,38H,10-22H2,1-9H3,(H,39,40)/t24-,25+,26-,27+,28-,31+,34-,35+,36+,37+/m0/s1
InChIKey
YVORLYFGKZWWMI-XONOOPINSA-N
Compound name
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.4597 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.46698 245.3
[M+Na]+ 609.44892 245.3
[M-H]- 585.45242 243.8
[M+NH4]+ 604.49352 261.9
[M+K]+ 625.42286 240.5
[M+H-H2O]+ 569.45696 240.2
[M+HCOO]- 631.45790 237.7
[M+CH3COO]- 645.47355 259.7
[M+Na-2H]- 607.43437 239.9
[M]+ 586.45915 240.4
[M]- 586.46025 240.4
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.