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
1
Annotation Hits

0
References

506
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 218.2
[M+Na]+ 465.37029 224.6
[M+NH4]+ 460.41489 229.1
[M+K]+ 481.34423 214.7
[M-H]- 441.37379 220.1
[M+Na-2H]- 463.35574 217.6
[M]+ 442.38052 219.8
[M]- 442.38162 219.8
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