CID 5356108

Isopropyl oleate

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-
InChIKey
PZQSQRCNMZGWFT-QXMHVHEDSA-N
Compound name
propan-2-yl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

10803
Patents

324.30283 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.310106 191.8
[M+Na]+ 347.292048 193.2
[M-H]- 323.295554 189.6
[M+NH4]+ 342.336653 206.2
[M+K]+ 363.265988 189.6
[M+H-H2O]+ 307.300090 184.8
[M+HCOO]- 369.301031 209.6
[M+CH3COO]- 383.316681 214.7
[M+Na-2H]- 345.277496 188.4
[M]+ 324.30228142 198.9
[M]- 324.30337858 198.9
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