CID 118271

Cholestan-3-ol, carbonochloridate, (3beta,5alpha)-

Structural Information

Molecular Formula
C28H47ClO2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)Cl)C)C
InChI
InChI=1S/C28H47ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h18-25H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKey
MZPORZAJWGKMGX-AYPRRHFASA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.32645 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.33373 219.2
[M+Na]+ 473.31567 219.9
[M-H]- 449.31917 221.1
[M+NH4]+ 468.36027 237.3
[M+K]+ 489.28961 213.0
[M+H-H2O]+ 433.32371 213.1
[M+HCOO]- 495.32465 218.1
[M+CH3COO]- 509.34030 235.9
[M+Na-2H]- 471.30112 210.8
[M]+ 450.32590 214.9
[M]- 450.32700 214.9
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.