CID 69166846

Cholestanol oleate

Structural Information

Molecular Formula
C45H80O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,35-42H,7-13,16-34H2,1-6H3/b15-14-/t36-,37+,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
PRLUQOOFPFWUKQ-KKTNLPSRSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1361
Patents

652.61584 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.62312 282.2
[M+Na]+ 675.60506 274.5
[M-H]- 651.60856 279.8
[M+NH4]+ 670.64966 290.3
[M+K]+ 691.57900 265.4
[M+H-H2O]+ 635.61310 272.7
[M+HCOO]- 697.61404 279.2
[M+CH3COO]- 711.62969 278.8
[M+Na-2H]- 673.59051 265.6
[M]+ 652.61529 279.8
[M]- 652.61639 279.8
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