CID 72941610

Cholesteryl isostearate

Structural Information

Molecular Formula
C45H80O2
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)OC(=O)CCCCCCCCCCCCCCC(C)C)C)C
InChI
InChI=1S/C45H80O2/c1-34(2)21-18-16-14-12-10-8-9-11-13-15-17-19-24-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(36(5)23-20-22-35(3)4)45(41,7)32-30-42(39)44/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
JBBRZDLNVILTDL-XNTGVSEISA-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] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4782
Patents

652.61584 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.62312 282.8
[M+Na]+ 675.60506 275.4
[M-H]- 651.60856 280.9
[M+NH4]+ 670.64966 290.9
[M+K]+ 691.57900 267.4
[M+H-H2O]+ 635.61310 273.5
[M+HCOO]- 697.61404 280.0
[M+CH3COO]- 711.62969 280.3
[M+Na-2H]- 673.59051 266.0
[M]+ 652.61529 282.0
[M]- 652.61639 282.0
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