CID 11759957

Isopentyl oleate

Structural Information

Molecular Formula
C23H44O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)C
InChI
InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-
InChIKey
PHUSOTFVZQDLMC-QXMHVHEDSA-N
Compound name
3-methylbutyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

352.33414 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.34142 200.8
[M+Na]+ 375.32336 201.3
[M-H]- 351.32686 198.1
[M+NH4]+ 370.36796 214.0
[M+K]+ 391.29730 197.2
[M+H-H2O]+ 335.33140 193.3
[M+HCOO]- 397.33234 217.9
[M+CH3COO]- 411.34799 220.6
[M+Na-2H]- 373.30881 196.3
[M]+ 352.33359 208.6
[M]- 352.33469 208.6
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