PubChemLite - Chembl2315674 (C30H25FN6O4)

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)NCC5=NC6=CC=CC=C6N5

InChI

InChI=1S/C30H25FN6O4/c31-21-11-10-19(28(39)33-17-24-34-22-8-4-5-9-23(22)35-24)26-25(21)20(16-32-26)27(38)30(41)37-14-12-36(13-15-37)29(40)18-6-2-1-3-7-18/h1-11,16,32H,12-15,17H2,(H,33,39)(H,34,35)

InChIKey

JUFDEMOPYUYZAX-UHFFFAOYSA-N

Compound name

N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-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]+	553.19942	222.7
[M+Na]+	575.18136	226.6
[M-H]-	551.18486	228.3
[M+NH4]+	570.22596	222.8
[M+K]+	591.15530	218.9
[M+H-H2O]+	535.18940	210.1
[M+HCOO]-	597.19034	231.1
[M+CH3COO]-	611.20599	226.6
[M+Na-2H]-	573.16681	219.0
[M]+	552.19159	219.6
[M]-	552.19269	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.19942

222.7

[M+Na]+

575.18136

226.6

[M-H]-

551.18486

228.3

[M+NH4]+

570.22596

222.8

[M+K]+

591.15530

218.9

[M+H-H2O]+

535.18940

210.1

[M+HCOO]-

597.19034

231.1

[M+CH3COO]-

611.20599

226.6

[M+Na-2H]-

573.16681

219.0

[M]+

552.19159

219.6

[M]-

552.19269

219.6

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

Chembl2315674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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