CID 5312684

Exocarpic acid

Structural Information

Molecular Formula

C₁₈H₂₆O₂

SMILES

CCCC/C=C/C#CC#CCCCCCCCC(=O)O

InChI

InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,11-17H2,1H3,(H,19,20)/b6-5+

InChIKey

ACHMRCSARDWYGC-AATRIKPKSA-N

Compound name

(E)-octadec-13-en-9,11-diynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 6
Patents: 274.19327 Da
Monoisotopic Mass: 5.9
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]+	275.20055	169.4
[M+Na]+	297.18249	176.8
[M-H]-	273.18599	168.7
[M+NH4]+	292.22709	180.0
[M+K]+	313.15643	171.6
[M+H-H2O]+	257.19053	155.6
[M+HCOO]-	319.19147	176.5
[M+CH3COO]-	333.20712	218.7
[M+Na-2H]-	295.16794	167.7
[M]+	274.19272	163.4
[M]-	274.19382	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe