CID 5312438

8e-heptadecenoic acid

Structural Information

Molecular Formula

C₁₇H₃₂O₂

SMILES

CCCCCCCC/C=C/CCCCCCC(=O)O

InChI

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h9-10H,2-8,11-16H2,1H3,(H,18,19)/b10-9+

InChIKey

ZBIGLIMGCLJKHN-MDZDMXLPSA-N

Compound name

(E)-heptadec-8-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 100
Patents: 268.24023 Da
Monoisotopic Mass: 6.9
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]+	269.24751	173.4
[M+Na]+	291.22945	176.1
[M-H]-	267.23295	170.3
[M+NH4]+	286.27405	189.3
[M+K]+	307.20339	172.2
[M+H-H2O]+	251.23749	167.2
[M+HCOO]-	313.23843	192.0
[M+CH3COO]-	327.25408	200.0
[M+Na-2H]-	289.21490	172.9
[M]+	268.23968	177.7
[M]-	268.24078	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe