CID 2723614

Cholesteryl nonanoate

Structural Information

Molecular Formula
C36H62O2
SMILES
CCCCCCCCC(=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/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChIKey
WCLNGBQPTVENHV-MKQVXYPISA-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] nonanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

6078
Patents

526.475 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.48228 245.8
[M+Na]+ 549.46422 242.9
[M-H]- 525.46772 246.2
[M+NH4]+ 544.50882 259.6
[M+K]+ 565.43816 236.0
[M+H-H2O]+ 509.47226 237.5
[M+HCOO]- 571.47320 247.4
[M+CH3COO]- 585.48885 254.8
[M+Na-2H]- 547.44967 234.6
[M]+ 526.47445 243.1
[M]- 526.47555 243.1
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.