CID 6451742

Cholest-5-en-3beta-yl p-butoxybenzoate

Structural Information

Molecular Formula
C38H58O3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C38H58O3/c1-7-8-24-40-30-15-12-28(13-16-30)36(39)41-31-20-22-37(5)29(25-31)14-17-32-34-19-18-33(27(4)11-9-10-26(2)3)38(34,6)23-21-35(32)37/h12-16,26-27,31-35H,7-11,17-25H2,1-6H3/t27-,31+,32?,33-,34?,35?,37+,38-/m1/s1
InChIKey
GFMITXRJKIEHCN-ZPNBHVAPSA-N
Compound name
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.4386 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.44588 250.7
[M+Na]+ 585.42782 248.6
[M-H]- 561.43132 254.7
[M+NH4]+ 580.47242 262.4
[M+K]+ 601.40176 242.1
[M+H-H2O]+ 545.43586 240.4
[M+HCOO]- 607.43680 253.0
[M+CH3COO]- 621.45245 259.7
[M+Na-2H]- 583.41327 239.9
[M]+ 562.43805 247.7
[M]- 562.43915 247.7
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.