4,4'-[1,4-phenylenebis(carbonyloxyethane-2,1-diyloxycarbonyl)]dibenzoic acid (C28H22O12)

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)O

InChI

InChI=1S/C28H22O12/c29-23(30)17-1-5-19(6-2-17)25(33)37-13-15-39-27(35)21-9-11-22(12-10-21)28(36)40-16-14-38-26(34)20-7-3-18(4-8-20)24(31)32/h1-12H,13-16H2,(H,29,30)(H,31,32)

InChIKey

YZHKDCQZRPANFS-UHFFFAOYSA-N

Compound name

4-[2-[4-[2-(4-carboxybenzoyl)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]+	551.118426	219.2
[M+Na]+	573.100368	219.6
[M-H]-	549.103874	225.1
[M+NH4]+	568.144973	219.9
[M+K]+	589.074308	221.1
[M+H-H2O]+	533.108410	208.0
[M+HCOO]-	595.109351	233.9
[M+CH3COO]-	609.125001	243.1
[M+Na-2H]-	571.085816	214.7
[M]+	550.11060142	226.4
[M]-	550.11169858	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.118426

219.2

[M+Na]+

573.100368

219.6

[M-H]-

549.103874

225.1

[M+NH4]+

568.144973

219.9

[M+K]+

589.074308

221.1

[M+H-H2O]+

533.108410

208.0

[M+HCOO]-

595.109351

233.9

[M+CH3COO]-

609.125001

243.1

[M+Na-2H]-

571.085816

214.7

[M]+

550.11060142

226.4

[M]-

550.11169858

226.4

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

4,4'-[1,4-phenylenebis(carbonyloxyethane-2,1-diyloxycarbonyl)]dibenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe