CID 12451

Cholesteryl n-propionate

Structural Information

Molecular Formula
C30H50O2
SMILES
CCC(=O)O[C@H]1CCC2([C@H]3CCC4([C@H](C3CC=C2C1)CC[C@@H]4C(C)CCCC(C)C)C)C
InChI
InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21?,23-,24?,25+,26-,27-,29?,30?/m0/s1
InChIKey
CCORPVHYPHHRKB-AOZQTVIPSA-N
Compound name
[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

548
Patents

442.38107 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 219.9
[M+Na]+ 465.37029 219.8
[M-H]- 441.37379 221.8
[M+NH4]+ 460.41489 237.4
[M+K]+ 481.34423 214.1
[M+H-H2O]+ 425.37833 212.6
[M+HCOO]- 487.37927 223.8
[M+CH3COO]- 501.39492 237.9
[M+Na-2H]- 463.35574 211.8
[M]+ 442.38052 215.4
[M]- 442.38162 215.4
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

patents stripe