CID 121871

Medica 16

Structural Information

Molecular Formula

C₂₀H₃₈O₄

SMILES

CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O

InChI

InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)

InChIKey

HYSMCRNFENOHJH-UHFFFAOYSA-N

Compound name

3,3,14,14-tetramethylhexadecanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 36
References: 376
Patents: 342.277 Da
Monoisotopic Mass: 7.0
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	191.0
[M+Na]+	365.266218	192.5
[M-H]-	341.269724	186.6
[M+NH4]+	360.310823	187.0
[M+K]+	381.240158	189.6
[M+H-H2O]+	325.274260	185.7
[M+HCOO]-	387.275201	196.8
[M+CH3COO]-	401.290851	212.5
[M+Na-2H]-	363.251666	189.5
[M]+	342.27645142	196.0
[M]-	342.27754858	196.0

Literature stripe

literature stripe

Patent stripe

patents stripe