CID 9852570

Sitosteryl palmitate

Structural Information

Molecular Formula
C45H80O2
SMILES
CCCCCCCCCCCCCCCC(=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)CC[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
IWTJDVBNIUPPPB-FPNUYMRSSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

127
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

literature stripe

Patent stripe

patents stripe