PubChemLite - Sotrastaurin (C25H22N6O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65

InChI

InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

InChIKey

OAVGBZOFDPFGPJ-UHFFFAOYSA-N

Compound name

3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-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]+	439.18770	207.9
[M+Na]+	461.16964	223.7
[M+NH4]+	456.21424	213.4
[M+K]+	477.14358	219.7
[M-H]-	437.17314	212.6
[M+Na-2H]-	459.15509	214.2
[M]+	438.17987	211.4
[M]-	438.18097	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.18770

207.9

[M+Na]+

461.16964

223.7

[M+NH4]+

456.21424

213.4

[M+K]+

477.14358

219.7

[M-H]-

437.17314

212.6

[M+Na-2H]-

459.15509

214.2

[M]+

438.17987

211.4

[M]-

438.18097

211.4

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

Sotrastaurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe