CID 90727397

Schembl16431369

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

CC(C)CCCCCCCCC(C)CCC(=O)O

InChI

InChI=1S/C16H32O2/c1-14(2)10-8-6-4-5-7-9-11-15(3)12-13-16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)

InChIKey

ZYBCRBGIQFSXAT-UHFFFAOYSA-N

Compound name

4,13-dimethyltetradecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 256.24023 Da
Monoisotopic Mass: 6.5
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]+	257.24751	171.3
[M+Na]+	279.22945	173.6
[M-H]-	255.23295	168.6
[M+NH4]+	274.27405	187.6
[M+K]+	295.20339	171.6
[M+H-H2O]+	239.23749	165.4
[M+HCOO]-	301.23843	188.0
[M+CH3COO]-	315.25408	200.2
[M+Na-2H]-	277.21490	168.7
[M]+	256.23968	174.7
[M]-	256.24078	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe