Glycerol tri(hexahydrophthalate) (C27H38O12)

Structural Information

Molecular Formula

SMILES

C1CCC(C(C1)C(=O)O)C(=O)OCC(COC(=O)C2CCCCC2C(=O)O)OC(=O)C3CCCCC3C(=O)O

InChI

InChI=1S/C27H38O12/c28-22(29)16-7-1-4-10-19(16)25(34)37-13-15(39-27(36)21-12-6-3-9-18(21)24(32)33)14-38-26(35)20-11-5-2-8-17(20)23(30)31/h15-21H,1-14H2,(H,28,29)(H,30,31)(H,32,33)

InChIKey

IZWUWCWNWYLTHQ-UHFFFAOYSA-N

Compound name

2-[2,3-bis[(2-carboxycyclohexanecarbonyl)oxy]propoxycarbonyl]cyclohexane-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]+	555.243576	216.8
[M+Na]+	577.225518	209.1
[M-H]-	553.229024	217.5
[M+NH4]+	572.270123	216.3
[M+K]+	593.199458	211.8
[M+H-H2O]+	537.233560	208.8
[M+HCOO]-	599.234501	217.0
[M+CH3COO]-	613.250151	244.6
[M+Na-2H]-	575.210966	204.7
[M]+	554.23575142	210.0
[M]-	554.23684858	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.243576

216.8

[M+Na]+

577.225518

209.1

[M-H]-

553.229024

217.5

[M+NH4]+

572.270123

216.3

[M+K]+

593.199458

211.8

[M+H-H2O]+

537.233560

208.8

[M+HCOO]-

599.234501

217.0

[M+CH3COO]-

613.250151

244.6

[M+Na-2H]-

575.210966

204.7

[M]+

554.23575142

210.0

[M]-

554.23684858

210.0

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

Glycerol tri(hexahydrophthalate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe