CID 3013534

Chembl186953

Structural Information

Molecular Formula
C36H60O5
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)C(=O)O)C)CO
InChI
InChI=1S/C36H60O5/c1-22(2)23-12-17-36(21-37)19-18-34(8)24(29(23)36)10-11-26-33(7)15-14-27(41-28(38)20-31(3,4)30(39)40)32(5,6)25(33)13-16-35(26,34)9/h22-27,29,37H,10-21H2,1-9H3,(H,39,40)/t23-,24+,25-,26+,27-,29+,33-,34+,35+,36+/m0/s1
InChIKey
UWLCHHQWRPPGFB-RKBIRBBZSA-N
Compound name
4-[[(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]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.4441 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.45138 241.5
[M+Na]+ 595.43332 241.9
[M-H]- 571.43682 240.3
[M+NH4]+ 590.47792 258.7
[M+K]+ 611.40726 237.3
[M+H-H2O]+ 555.44136 236.6
[M+HCOO]- 617.44230 234.2
[M+CH3COO]- 631.45795 257.0
[M+Na-2H]- 593.41877 236.5
[M]+ 572.44355 236.3
[M]- 572.44465 236.3
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.