PubChemLite - Bibf 1202 (C30H31N5O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)O)O

InChI

InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39)18-25(24)32-29(27)37/h3-13,18,32,37H,14-17,19H2,1-2H3,(H,38,39)

InChIKey

SDJMWYVJAVLZEG-UHFFFAOYSA-N

Compound name

2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-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]+	526.24488	223.2
[M+Na]+	548.22682	224.7
[M-H]-	524.23032	231.2
[M+NH4]+	543.27142	224.6
[M+K]+	564.20076	219.3
[M+H-H2O]+	508.23486	210.7
[M+HCOO]-	570.23580	235.7
[M+CH3COO]-	584.25145	227.7
[M+Na-2H]-	546.21227	220.3
[M]+	525.23705	220.4
[M]-	525.23815	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.24488

223.2

[M+Na]+

548.22682

224.7

[M-H]-

524.23032

231.2

[M+NH4]+

543.27142

224.6

[M+K]+

564.20076

219.3

[M+H-H2O]+

508.23486

210.7

[M+HCOO]-

570.23580

235.7

[M+CH3COO]-

584.25145

227.7

[M+Na-2H]-

546.21227

220.3

[M]+

525.23705

220.4

[M]-

525.23815

220.4

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

Bibf 1202

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe