PubChemLite - Schembl6442382 (C27H22FN5O4)

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=CN=CC=C5

InChI

InChI=1S/C27H22FN5O4/c28-21-9-8-19(25(35)31-18-7-4-10-29-15-18)23-22(21)20(16-30-23)24(34)27(37)33-13-11-32(12-14-33)26(36)17-5-2-1-3-6-17/h1-10,15-16,30H,11-14H2,(H,31,35)

InChIKey

VHVJCIVGCRITFC-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-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]+	500.17288	214.2
[M+Na]+	522.15482	217.6
[M-H]-	498.15832	219.8
[M+NH4]+	517.19942	215.3
[M+K]+	538.12876	210.7
[M+H-H2O]+	482.16286	200.4
[M+HCOO]-	544.16380	224.4
[M+CH3COO]-	558.17945	218.8
[M+Na-2H]-	520.14027	211.9
[M]+	499.16505	209.4
[M]-	499.16615	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.17288

214.2

[M+Na]+

522.15482

217.6

[M-H]-

498.15832

219.8

[M+NH4]+

517.19942

215.3

[M+K]+

538.12876

210.7

[M+H-H2O]+

482.16286

200.4

[M+HCOO]-

544.16380

224.4

[M+CH3COO]-

558.17945

218.8

[M+Na-2H]-

520.14027

211.9

[M]+

499.16505

209.4

[M]-

499.16615

209.4

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

Schembl6442382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe