CID 21986592

Tetradecyl hydrogen adipate

Structural Information

Molecular Formula

C₂₀H₃₈O₄

SMILES

CCCCCCCCCCCCCCOC(=O)CCCCC(=O)O

InChI

InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20(23)17-14-13-16-19(21)22/h2-18H2,1H3,(H,21,22)

InChIKey

XMYCZOXVMFOCCP-UHFFFAOYSA-N

Compound name

6-oxo-6-tetradecoxyhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 342.277 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]+	343.284276	192.9
[M+Na]+	365.266218	193.9
[M-H]-	341.269724	189.2
[M+NH4]+	360.310823	205.6
[M+K]+	381.240158	190.8
[M+H-H2O]+	325.274260	185.7
[M+HCOO]-	387.275201	209.9
[M+CH3COO]-	401.290851	213.5
[M+Na-2H]-	363.251666	189.6
[M]+	342.27645142	200.6
[M]-	342.27754858	200.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe