16958-96-6 (C30H26O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H26O13/c31-13-14-39-26(34)21-5-7-22(8-6-21)28(36)42-17-18-43-30(38)24-11-9-23(10-12-24)29(37)41-16-15-40-27(35)20-3-1-19(2-4-20)25(32)33/h1-12,31H,13-18H2,(H,32,33)

InChIKey

HAHOKCSDJHICOE-UHFFFAOYSA-N

Compound name

4-[2-[4-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]benzoic 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]+	595.144576	229.4
[M+Na]+	617.126518	228.4
[M-H]-	593.130024	234.8
[M+NH4]+	612.171123	228.1
[M+K]+	633.100458	230.7
[M+H-H2O]+	577.134560	217.5
[M+HCOO]-	639.135501	243.5
[M+CH3COO]-	653.151151	250.2
[M+Na-2H]-	615.111966	224.3
[M]+	594.13675142	238.3
[M]-	594.13784858	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.144576

229.4

[M+Na]+

617.126518

228.4

[M-H]-

593.130024

234.8

[M+NH4]+

612.171123

228.1

[M+K]+

633.100458

230.7

[M+H-H2O]+

577.134560

217.5

[M+HCOO]-

639.135501

243.5

[M+CH3COO]-

653.151151

250.2

[M+Na-2H]-

615.111966

224.3

[M]+

594.13675142

238.3

[M]-

594.13784858

238.3

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

16958-96-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe