PubChemLite - 1h-isoindole-5-carboxylic acid, 2,2'-(methylenedi-4,1-phenylene)bis[2,3-dihydro-1,3-dioxo- (C31H18N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O)N5C(=O)C6=C(C5=O)C=C(C=C6)C(=O)O

InChI

InChI=1S/C31H18N2O8/c34-26-22-11-5-18(30(38)39)14-24(22)28(36)32(26)20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)33-27(35)23-12-6-19(31(40)41)15-25(23)29(33)37/h1-12,14-15H,13H2,(H,38,39)(H,40,41)

InChIKey

MVESHVVAHWLMIE-UHFFFAOYSA-N

Compound name

2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic 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]+	547.11358	225.5
[M+Na]+	569.09552	232.7
[M-H]-	545.09902	236.8
[M+NH4]+	564.14012	230.5
[M+K]+	585.06946	227.7
[M+H-H2O]+	529.10356	216.0
[M+HCOO]-	591.10450	238.3
[M+CH3COO]-	605.12015	232.5
[M+Na-2H]-	567.08097	218.9
[M]+	546.10575	228.4
[M]-	546.10685	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.11358

225.5

[M+Na]+

569.09552

232.7

[M-H]-

545.09902

236.8

[M+NH4]+

564.14012

230.5

[M+K]+

585.06946

227.7

[M+H-H2O]+

529.10356

216.0

[M+HCOO]-

591.10450

238.3

[M+CH3COO]-

605.12015

232.5

[M+Na-2H]-

567.08097

218.9

[M]+

546.10575

228.4

[M]-

546.10685

228.4

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

1h-isoindole-5-carboxylic acid, 2,2'-(methylenedi-4,1-phenylene)bis[2,3-dihydro-1,3-dioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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