CID 3013532

Chembl186231

Structural Information

Molecular Formula
C37H60O5
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/C37H60O5/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/h24-28,31,38H,1,10-22H2,2-9H3,(H,39,40)/t24-,25+,26-,27+,28-,31+,34-,35+,36+,37+/m0/s1
InChIKey
YWQWYFHHXQBKOW-XONOOPINSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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

584.4441 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.45138 243.8
[M+Na]+ 607.43332 244.1
[M-H]- 583.43682 242.4
[M+NH4]+ 602.47792 260.5
[M+K]+ 623.40726 238.8
[M+H-H2O]+ 567.44136 238.9
[M+HCOO]- 629.44230 236.4
[M+CH3COO]- 643.45795 259.1
[M+Na-2H]- 605.41877 238.5
[M]+ 584.44355 238.3
[M]- 584.44465 238.3
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.