CID 50215

Einecs 271-425-9

Structural Information

Molecular Formula

C₂₂H₃₄O₄

SMILES

CC1CC=CCC1COC(=O)CCCCC(=O)OCC2CC=CCC2C

InChI

InChI=1S/C22H34O4/c1-17-9-3-5-11-19(17)15-25-21(23)13-7-8-14-22(24)26-16-20-12-6-4-10-18(20)2/h3-6,17-20H,7-16H2,1-2H3

InChIKey

FVBFUZKTISMNMG-UHFFFAOYSA-N

Compound name

bis[(6-methylcyclohex-3-en-1-yl)methyl] hexanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 362.2457 Da
Monoisotopic Mass: 5.0
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]+	363.252976	192.2
[M+Na]+	385.234918	192.8
[M-H]-	361.238424	196.3
[M+NH4]+	380.279523	204.1
[M+K]+	401.208858	190.1
[M+H-H2O]+	345.242960	183.5
[M+HCOO]-	407.243901	207.2
[M+CH3COO]-	421.259551	216.6
[M+Na-2H]-	383.220366	188.3
[M]+	362.24515142	192.0
[M]-	362.24624858	192.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe