PubChemLite - 1,2-cyclohexanedicarboxylic acid, 4-methyl-, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1) (C33H50O12)

Structural Information

Molecular Formula

SMILES

CCC(COC(=O)C1CCC(CC1C(=O)O)C)(COC(=O)C2CC(CCC2C(=O)O)C)COC(=O)C3CC(CCC3C(=O)O)C

InChI

InChI=1S/C33H50O12/c1-5-33(15-43-30(40)23-11-8-18(2)12-24(23)29(38)39,16-44-31(41)25-13-19(3)6-9-21(25)27(34)35)17-45-32(42)26-14-20(4)7-10-22(26)28(36)37/h18-26H,5-17H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)

InChIKey

JBVAVHHLRYXPQB-UHFFFAOYSA-N

Compound name

2-[2-[(2-carboxy-4-methylcyclohexanecarbonyl)oxymethyl]-2-[(2-carboxy-5-methylcyclohexanecarbonyl)oxymethyl]butoxy]carbonyl-4-methylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

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]+	639.33748	237.0
[M+Na]+	661.31942	229.8
[M-H]-	637.32292	237.7
[M+NH4]+	656.36402	243.7
[M+K]+	677.29336	232.4
[M+H-H2O]+	621.32746	229.9
[M+HCOO]-	683.32840	247.8
[M+CH3COO]-	697.34405	265.1
[M+Na-2H]-	659.30487	224.0
[M]+	638.32965	233.8
[M]-	638.33075	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.33748

237.0

[M+Na]+

661.31942

229.8

[M-H]-

637.32292

237.7

[M+NH4]+

656.36402

243.7

[M+K]+

677.29336

232.4

[M+H-H2O]+

621.32746

229.9

[M+HCOO]-

683.32840

247.8

[M+CH3COO]-

697.34405

265.1

[M+Na-2H]-

659.30487

224.0

[M]+

638.32965

233.8

[M]-

638.33075

233.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,2-cyclohexanedicarboxylic acid, 4-methyl-, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe