PubChemLite - Schembl6445360 (C31H24FN5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NC5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C31H24FN5O4/c32-24-11-10-22(29(39)35-28-21-9-5-4-6-19(21)12-13-33-28)26-25(24)23(18-34-26)27(38)31(41)37-16-14-36(15-17-37)30(40)20-7-2-1-3-8-20/h1-13,18,34H,14-17H2,(H,33,35,39)

InChIKey

XQZQITWWHPBBDH-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-isoquinolin-1-yl-1H-indole-7-carboxamide

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]+	550.18848	225.9
[M+Na]+	572.17042	229.2
[M-H]-	548.17392	232.1
[M+NH4]+	567.21502	225.7
[M+K]+	588.14436	221.5
[M+H-H2O]+	532.17846	211.5
[M+HCOO]-	594.17940	234.0
[M+CH3COO]-	608.19505	229.5
[M+Na-2H]-	570.15587	223.8
[M]+	549.18065	221.4
[M]-	549.18175	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.18848

225.9

[M+Na]+

572.17042

229.2

[M-H]-

548.17392

232.1

[M+NH4]+

567.21502

225.7

[M+K]+

588.14436

221.5

[M+H-H2O]+

532.17846

211.5

[M+HCOO]-

594.17940

234.0

[M+CH3COO]-

608.19505

229.5

[M+Na-2H]-

570.15587

223.8

[M]+

549.18065

221.4

[M]-

549.18175

221.4

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

Schembl6445360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe