CID 5364423

Methyl erucate

Structural Information

Molecular Formula

C₂₃H₄₄O₂

SMILES

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

InChI

InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-

InChIKey

ZYNDJIBBPLNPOW-KHPPLWFESA-N

Compound name

methyl (Z)-docos-13-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 934
Patents: 352.33414 Da
Monoisotopic Mass: 9.8
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]+	353.34142	197.8
[M+Na]+	375.32336	204.8
[M+NH4]+	370.36796	202.5
[M+K]+	391.29730	195.4
[M-H]-	351.32686	196.0
[M+Na-2H]-	373.30881	197.0
[M]+	352.33359	197.9
[M]-	352.33469	197.9

Literature stripe

literature stripe

Patent stripe

patents stripe