PubChemLite - Akos000640405 (C40H22N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC(=CC(=N2)C3=CC=C(C=C3)N4C(=O)C5=C(C4=O)C=C(C=C5)C(=O)O)C6=CC=C(C=C6)N7C(=O)C8=C(C7=O)C=C(C=C8)C(=O)O

InChI

InChI=1S/C40H22N4O8/c45-35-28-16-10-24(39(49)50)18-30(28)37(47)43(35)26-12-6-21(7-13-26)32-20-33(42-34(41-32)23-4-2-1-3-5-23)22-8-14-27(15-9-22)44-36(46)29-17-11-25(40(51)52)19-31(29)38(44)48/h1-20H,(H,49,50)(H,51,52)

InChIKey

STNJISDUGGEDJS-UHFFFAOYSA-N

Compound name

2-[4-[6-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]-2-phenylpyrimidin-4-yl]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]+	687.15102	255.3
[M+Na]+	709.13296	260.4
[M-H]-	685.13646	269.7
[M+NH4]+	704.17756	250.3
[M+K]+	725.10690	254.8
[M+H-H2O]+	669.14100	241.3
[M+HCOO]-	731.14194	263.4
[M+CH3COO]-	745.15759	258.4
[M+Na-2H]-	707.11841	247.0
[M]+	686.14319	256.4
[M]-	686.14429	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.15102

255.3

[M+Na]+

709.13296

260.4

[M-H]-

685.13646

269.7

[M+NH4]+

704.17756

250.3

[M+K]+

725.10690

254.8

[M+H-H2O]+

669.14100

241.3

[M+HCOO]-

731.14194

263.4

[M+CH3COO]-

745.15759

258.4

[M+Na-2H]-

707.11841

247.0

[M]+

686.14319

256.4

[M]-

686.14429

256.4

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

Akos000640405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe