CID 5312579

20z-heptacosenoic acid

Structural Information

Molecular Formula

C₂₇H₅₂O₂

SMILES

CCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h7-8H,2-6,9-26H2,1H3,(H,28,29)/b8-7-

InChIKey

IBMXIRMZAXDICC-FPLPWBNLSA-N

Compound name

(Z)-heptacos-20-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 408.39673 Da
Monoisotopic Mass: 11.4
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]+	409.404006	217.2
[M+Na]+	431.385948	215.6
[M-H]-	407.389454	212.1
[M+NH4]+	426.430553	215.3
[M+K]+	447.359888	209.2
[M+H-H2O]+	391.393990	209.0
[M+HCOO]-	453.394931	228.2
[M+CH3COO]-	467.410581	229.6
[M+Na-2H]-	429.371396	211.4
[M]+	408.39618142	225.3
[M]-	408.39727858	225.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.