PubChemLite - Cbmicro_025873 (C30H16N2O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N2C(=O)C3=C(C2=O)C=C(C=C3)OC4=CC5=C(C=C4)C(=O)N(C5=O)C6=CC(=C(C=C6)O)C(=O)O)C(=O)O)O

InChI

InChI=1S/C30H16N2O11/c33-23-7-1-13(9-21(23)29(39)40)31-25(35)17-5-3-15(11-19(17)27(31)37)43-16-4-6-18-20(12-16)28(38)32(26(18)36)14-2-8-24(34)22(10-14)30(41)42/h1-12,33-34H,(H,39,40)(H,41,42)

InChIKey

IREHTFVCUYMVEO-UHFFFAOYSA-N

Compound name

5-[5-[2-(3-carboxy-4-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]-2-hydroxybenzoic 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]+	581.08272	226.2
[M+Na]+	603.06466	232.7
[M-H]-	579.06816	235.8
[M+NH4]+	598.10926	228.4
[M+K]+	619.03860	230.6
[M+H-H2O]+	563.07270	217.8
[M+HCOO]-	625.07364	236.4
[M+CH3COO]-	639.08929	254.3
[M+Na-2H]-	601.05011	219.9
[M]+	580.07489	230.6
[M]-	580.07599	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.08272

226.2

[M+Na]+

603.06466

232.7

[M-H]-

579.06816

235.8

[M+NH4]+

598.10926

228.4

[M+K]+

619.03860

230.6

[M+H-H2O]+

563.07270

217.8

[M+HCOO]-

625.07364

236.4

[M+CH3COO]-

639.08929

254.3

[M+Na-2H]-

601.05011

219.9

[M]+

580.07489

230.6

[M]-

580.07599

230.6

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

Cbmicro_025873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe