PubChemLite - Vmd-928 (C31H32N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2CCN(CC2)C3=C(C4=C(C(=C3)NC5=CC=C(C=C5)C(=O)O)C(=O)C6=CC=CC=C6C4=O)N

InChI

InChI=1S/C31H32N4O4/c32-28-25(35-16-14-34(15-17-35)21-6-2-1-3-7-21)18-24(33-20-12-10-19(11-13-20)31(38)39)26-27(28)30(37)23-9-5-4-8-22(23)29(26)36/h4-5,8-13,18,21,33H,1-3,6-7,14-17,32H2,(H,38,39)

InChIKey

YLGUWQFLCMWHDK-UHFFFAOYSA-N

Compound name

4-[[4-amino-3-(4-cyclohexylpiperazin-1-yl)-9,10-dioxoanthracen-1-yl]amino]benzoic 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]+	525.24968	225.7
[M+Na]+	547.23162	226.9
[M-H]-	523.23512	233.0
[M+NH4]+	542.27622	227.2
[M+K]+	563.20556	219.9
[M+H-H2O]+	507.23966	211.6
[M+HCOO]-	569.24060	232.5
[M+CH3COO]-	583.25625	228.7
[M+Na-2H]-	545.21707	222.7
[M]+	524.24185	215.6
[M]-	524.24295	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.24968

225.7

[M+Na]+

547.23162

226.9

[M-H]-

523.23512

233.0

[M+NH4]+

542.27622

227.2

[M+K]+

563.20556

219.9

[M+H-H2O]+

507.23966

211.6

[M+HCOO]-

569.24060

232.5

[M+CH3COO]-

583.25625

228.7

[M+Na-2H]-

545.21707

222.7

[M]+

524.24185

215.6

[M]-

524.24295

215.6

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

Vmd-928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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