CID 106845

Einecs 267-215-1

Structural Information

Molecular Formula

C₂₁H₃₈O₄

SMILES

CCCCCCC(CCCCC1CCCCC1)C(CC(=O)O)C(=O)O

InChI

InChI=1S/C21H38O4/c1-2-3-4-8-14-18(19(21(24)25)16-20(22)23)15-10-9-13-17-11-6-5-7-12-17/h17-19H,2-16H2,1H3,(H,22,23)(H,24,25)

InChIKey

WYMULJWSHAGNEH-UHFFFAOYSA-N

Compound name

2-(1-cyclohexylundecan-5-yl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 354.277 Da
Monoisotopic Mass: 7.7
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]+	355.284276	194.8
[M+Na]+	377.266218	192.5
[M-H]-	353.269724	192.2
[M+NH4]+	372.310823	205.3
[M+K]+	393.240158	189.5
[M+H-H2O]+	337.274260	187.4
[M+HCOO]-	399.275201	205.1
[M+CH3COO]-	413.290851	213.1
[M+Na-2H]-	375.251666	187.8
[M]+	354.27645142	192.8
[M]-	354.27754858	192.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.