CID 6432896

1-carboxyethyl oleate

Structural Information

Molecular Formula

C₂₁H₃₈O₄

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(=O)O

InChI

InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h10-11,19H,3-9,12-18H2,1-2H3,(H,23,24)/b11-10-

InChIKey

QFOLLQAEFFNUKU-KHPPLWFESA-N

Compound name

2-[(Z)-octadec-9-enoyl]oxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 354.277 Da
Monoisotopic Mass: 7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.284276	196.4
[M+Na]+	377.266218	197.2
[M-H]-	353.269724	192.7
[M+NH4]+	372.310823	208.5
[M+K]+	393.240158	193.8
[M+H-H2O]+	337.274260	189.3
[M+HCOO]-	399.275201	212.3
[M+CH3COO]-	413.290851	215.8
[M+Na-2H]-	375.251666	191.4
[M]+	354.27645142	203.0
[M]-	354.27754858	203.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe