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
2
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 279.7
[M+Na]+ 675.60506 282.3
[M+NH4]+ 670.64966 287.6
[M+K]+ 691.57900 270.1
[M-H]- 651.60856 280.5
[M+Na-2H]- 673.59051 275.1
[M]+ 652.61529 280.3
[M]- 652.61639 280.3
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