61169-64-0 (C40H46O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)OCCCCO)C(=O)OCCCCOC(=O)C2=CC=C(C=C2)C(=O)OCCCCOC(=O)C3=CC=C(C=C3)C(=O)OCCCCO

InChI

InChI=1S/C40H46O14/c41-21-1-3-23-49-35(43)29-9-13-31(14-10-29)37(45)51-25-5-7-27-53-39(47)33-17-19-34(20-18-33)40(48)54-28-8-6-26-52-38(46)32-15-11-30(12-16-32)36(44)50-24-4-2-22-42/h9-20,41-42H,1-8,21-28H2

InChIKey

RUPXAPCHCWNNJM-UHFFFAOYSA-N

Compound name

4-O-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutyl] 1-O-(4-hydroxybutyl) 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]+	751.296036	240.0
[M+Na]+	773.277978	249.2
[M-H]-	749.281484	242.6
[M+NH4]+	768.322583	253.9
[M+K]+	789.251918	240.6
[M+H-H2O]+	733.286020	258.0
[M+HCOO]-	795.286961	252.3
[M+CH3COO]-	809.302611	278.0
[M+Na-2H]-	771.263426	262.8
[M]+	750.28821142	242.0
[M]-	750.28930858	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.296036

240.0

[M+Na]+

773.277978

249.2

[M-H]-

749.281484

242.6

[M+NH4]+

768.322583

253.9

[M+K]+

789.251918

240.6

[M+H-H2O]+

733.286020

258.0

[M+HCOO]-

795.286961

252.3

[M+CH3COO]-

809.302611

278.0

[M+Na-2H]-

771.263426

262.8

[M]+

750.28821142

242.0

[M]-

750.28930858

242.0

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

61169-64-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe