CID 3013536

Chembl185772

Structural Information

Molecular Formula
C35H58O5
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)CCCC(=O)O)C)CO
InChI
InChI=1S/C35H58O5/c1-22(2)23-13-18-35(21-36)20-19-33(6)24(30(23)35)11-12-26-32(5)16-15-27(40-29(39)10-8-9-28(37)38)31(3,4)25(32)14-17-34(26,33)7/h22-27,30,36H,8-21H2,1-7H3,(H,37,38)/t23-,24+,25-,26+,27-,30+,32-,33+,34+,35+/m0/s1
InChIKey
PTPGOXVGFAAVCH-DISCMUJQSA-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]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.4284 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.43568 239.4
[M+Na]+ 581.41762 240.1
[M-H]- 557.42112 238.4
[M+NH4]+ 576.46222 257.2
[M+K]+ 597.39156 234.5
[M+H-H2O]+ 541.42566 233.2
[M+HCOO]- 603.42660 234.0
[M+CH3COO]- 617.44225 253.8
[M+Na-2H]- 579.40307 232.7
[M]+ 558.42785 234.1
[M]- 558.42895 234.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.