CID 117449

Cholesteryl crotonate

Structural Information

Molecular Formula
C31H50O2
SMILES
CC=CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C31H50O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h7,9,12,21-22,24-28H,8,10-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKey
WAPKZPLWLMQRHV-GTPODGLVSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,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] but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

454.38107 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.38835 223.0
[M+Na]+ 477.37029 222.8
[M-H]- 453.37379 224.8
[M+NH4]+ 472.41489 240.0
[M+K]+ 493.34423 216.3
[M+H-H2O]+ 437.37833 215.7
[M+HCOO]- 499.37927 226.7
[M+CH3COO]- 513.39492 239.4
[M+Na-2H]- 475.35574 214.4
[M]+ 454.38052 218.0
[M]- 454.38162 218.0
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.