PubChemLite - Einecs 253-780-1 (C31H24O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OC2=CC(=C(C=C2)C(=O)O)C(=O)O)C3=CC=C(C=C3)OC4=CC(=C(C=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C31H24O10/c1-31(2,17-3-7-19(8-4-17)40-21-11-13-23(27(32)33)25(15-21)29(36)37)18-5-9-20(10-6-18)41-22-12-14-24(28(34)35)26(16-22)30(38)39/h3-16H,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)

InChIKey

KJLPSBMDOIVXSN-UHFFFAOYSA-N

Compound name

4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenoxy]phthalic 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]+	557.14424	224.5
[M+Na]+	579.12618	226.4
[M-H]-	555.12968	231.9
[M+NH4]+	574.17078	223.9
[M+K]+	595.10012	225.8
[M+H-H2O]+	539.13422	213.3
[M+HCOO]-	601.13516	235.6
[M+CH3COO]-	615.15081	246.8
[M+Na-2H]-	577.11163	221.1
[M]+	556.13641	227.2
[M]-	556.13751	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.14424

224.5

[M+Na]+

579.12618

226.4

[M-H]-

555.12968

231.9

[M+NH4]+

574.17078

223.9

[M+K]+

595.10012

225.8

[M+H-H2O]+

539.13422

213.3

[M+HCOO]-

601.13516

235.6

[M+CH3COO]-

615.15081

246.8

[M+Na-2H]-

577.11163

221.1

[M]+

556.13641

227.2

[M]-

556.13751

227.2

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

Einecs 253-780-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe