PubChemLite - 883801-78-3 (C28H20N2O7)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC=C1NC(=O)C(=O)CC(=O)C2=CC=CC=C2NC3=CC(=O)C(=O)C4=CC=CC=C43

InChI

InChI=1S/C28H20N2O7/c1-37-28(36)19-11-5-7-13-21(19)30-27(35)25(33)15-23(31)18-10-4-6-12-20(18)29-22-14-24(32)26(34)17-9-3-2-8-16(17)22/h2-14,29H,15H2,1H3,(H,30,35)

InChIKey

JFFOWURHYJMMST-UHFFFAOYSA-N

Compound name

methyl 2-[[4-[2-[(3,4-dioxonaphthalen-1-yl)amino]phenyl]-2,4-dioxobutanoyl]amino]benzoate

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]+	497.13432	214.0
[M+Na]+	519.11626	217.2
[M-H]-	495.11976	223.7
[M+NH4]+	514.16086	219.3
[M+K]+	535.09020	214.6
[M+H-H2O]+	479.12430	202.6
[M+HCOO]-	541.12524	232.8
[M+CH3COO]-	555.14089	247.6
[M+Na-2H]-	517.10171	213.2
[M]+	496.12649	215.8
[M]-	496.12759	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13432

214.0

[M+Na]+

519.11626

217.2

[M-H]-

495.11976

223.7

[M+NH4]+

514.16086

219.3

[M+K]+

535.09020

214.6

[M+H-H2O]+

479.12430

202.6

[M+HCOO]-

541.12524

232.8

[M+CH3COO]-

555.14089

247.6

[M+Na-2H]-

517.10171

213.2

[M]+

496.12649

215.8

[M]-

496.12759

215.8

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

883801-78-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe