CID 6451741

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

Structural Information

Molecular Formula
C36H54O3
SMILES
CCOC1=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/C36H54O3/c1-7-38-28-14-11-26(12-15-28)34(37)39-29-19-21-35(5)27(23-29)13-16-30-32-18-17-31(25(4)10-8-9-24(2)3)36(32,6)22-20-33(30)35/h11-15,24-25,29-33H,7-10,16-23H2,1-6H3/t25-,29+,30?,31-,32?,33?,35+,36-/m1/s1
InChIKey
GWKCVFRJJDJPRJ-WOEBQQPMSA-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-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.4073 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.41458 242.2
[M+Na]+ 557.39652 241.1
[M-H]- 533.40002 246.8
[M+NH4]+ 552.44112 255.2
[M+K]+ 573.37046 235.0
[M+H-H2O]+ 517.40456 232.3
[M+HCOO]- 579.40550 245.3
[M+CH3COO]- 593.42115 254.1
[M+Na-2H]- 555.38197 232.5
[M]+ 534.40675 238.7
[M]- 534.40785 238.7
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.