CID 33010

4,6-cholestadien-3beta-ol, benzoate

Structural Information

Molecular Formula
C34H48O2
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4=CC(CCC34C)OC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,22-24,27-31H,9-11,16-21H2,1-5H3
InChIKey
KJRLFFDMSLSIGS-UHFFFAOYSA-N
Compound name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

488.36542 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.37270 230.8
[M+Na]+ 511.35464 231.0
[M-H]- 487.35814 236.1
[M+NH4]+ 506.39924 245.7
[M+K]+ 527.32858 224.2
[M+H-H2O]+ 471.36268 220.7
[M+HCOO]- 533.36362 236.1
[M+CH3COO]- 547.37927 244.8
[M+Na-2H]- 509.34009 223.2
[M]+ 488.36487 226.3
[M]- 488.36597 226.3
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.