PubChemLite - Tivantinib (C23H19N3O2)

Structural Information

Molecular Formula

SMILES

C1CC2=C3C(=CC=C2)C(=CN3C1)[C@H]4[C@@H](C(=O)NC4=O)C5=CNC6=CC=CC=C65

InChI

InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1

InChIKey

UCEQXRCJXIVODC-PMACEKPBSA-N

Compound name

(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

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]+	370.15502	186.6
[M+Na]+	392.13696	201.1
[M+NH4]+	387.18156	194.9
[M+K]+	408.11090	198.7
[M-H]-	368.14046	190.9
[M+Na-2H]-	390.12241	191.1
[M]+	369.14719	189.9
[M]-	369.14829	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.15502

186.6

[M+Na]+

392.13696

201.1

[M+NH4]+

387.18156

194.9

[M+K]+

408.11090

198.7

[M-H]-

368.14046

190.9

[M+Na-2H]-

390.12241

191.1

[M]+

369.14719

189.9

[M]-

369.14829

189.9

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

Tivantinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe