CID 5282603

Isobehenic acid

Structural Information

Molecular Formula

C₂₂H₄₄O₂

SMILES

CC(C)CCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)

InChIKey

HJVKLVGLKNGYGQ-UHFFFAOYSA-N

Compound name

20-methylhenicosanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 775
Patents: 340.33414 Da
Monoisotopic Mass: 9.3
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]+	341.341416	198.0
[M+Na]+	363.323358	197.9
[M-H]-	339.326864	193.9
[M+NH4]+	358.367963	210.8
[M+K]+	379.297298	193.8
[M+H-H2O]+	323.331400	190.7
[M+HCOO]-	385.332341	213.6
[M+CH3COO]-	399.347991	217.1
[M+Na-2H]-	361.308806	193.4
[M]+	340.33359142	204.3
[M]-	340.33468858	204.3

Literature stripe

literature stripe

Patent stripe

patents stripe