CID 92850

Cholesteryl chloride

Structural Information

Molecular Formula
C27H45Cl
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)Cl)C)C
InChI
InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
OTVRYZXVVMZHHW-DPAQBDIFSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-3-chloro-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]phenanthrene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

1714
Patents

404.32098 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.32826 209.5
[M+Na]+ 427.31020 211.9
[M-H]- 403.31370 212.1
[M+NH4]+ 422.35480 229.8
[M+K]+ 443.28414 203.7
[M+H-H2O]+ 387.31824 202.8
[M+HCOO]- 449.31918 210.8
[M+CH3COO]- 463.33483 215.4
[M+Na-2H]- 425.29565 202.8
[M]+ 404.32043 204.7
[M]- 404.32153 204.7
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.