CID 10410121

Schembl53775

Structural Information

Molecular Formula

C₂₆H₄₈O₄

SMILES

CC(C)CCCCCCC1(CCCCC1(CCCCCCC(C)C)C(=O)O)C(=O)O

InChI

InChI=1S/C26H48O4/c1-21(2)15-9-5-7-11-17-25(23(27)28)19-13-14-20-26(25,24(29)30)18-12-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3,(H,27,28)(H,29,30)

InChIKey

OLAQBFHDYFMSAJ-UHFFFAOYSA-N

Compound name

1,2-bis(7-methyloctyl)cyclohexane-1,2-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 810
Patents: 424.35526 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]+	425.362536	212.1
[M+Na]+	447.344478	210.6
[M-H]-	423.347984	209.5
[M+NH4]+	442.389083	224.2
[M+K]+	463.318418	207.5
[M+H-H2O]+	407.352520	207.0
[M+HCOO]-	469.353461	220.7
[M+CH3COO]-	483.369111	228.1
[M+Na-2H]-	445.329926	205.1
[M]+	424.35471142	213.2
[M]-	424.35580858	213.2

Literature stripe

literature stripe

Patent stripe

patents stripe