16033-73-1 (C32H30O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCOC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCO

InChI

InChI=1S/C32H30O14/c33-13-15-41-27(35)21-1-5-23(6-2-21)29(37)43-17-19-45-31(39)25-9-11-26(12-10-25)32(40)46-20-18-44-30(38)24-7-3-22(4-8-24)28(36)42-16-14-34/h1-12,33-34H,13-20H2

InChIKey

BDKHZINHSZZFHS-UHFFFAOYSA-N

Compound name

4-O-[2-[4-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxycarbonyl]benzoyl]oxyethyl] 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate

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]+	639.170876	239.1
[M+Na]+	661.152818	236.8
[M-H]-	637.156324	244.0
[M+NH4]+	656.197423	235.9
[M+K]+	677.126758	239.9
[M+H-H2O]+	621.160860	226.6
[M+HCOO]-	683.161801	252.6
[M+CH3COO]-	697.177451	257.1
[M+Na-2H]-	659.138266	233.6
[M]+	638.16305142	249.8
[M]-	638.16414858	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.170876

239.1

[M+Na]+

661.152818

236.8

[M-H]-

637.156324

244.0

[M+NH4]+

656.197423

235.9

[M+K]+

677.126758

239.9

[M+H-H2O]+

621.160860

226.6

[M+HCOO]-

683.161801

252.6

[M+CH3COO]-

697.177451

257.1

[M+Na-2H]-

659.138266

233.6

[M]+

638.16305142

249.8

[M]-

638.16414858

249.8

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

16033-73-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe