PubChemLite - Chembl2315647 (C29H23FN6O4)

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=NC6=CC=CC=C6N5

InChI

InChI=1S/C29H23FN6O4/c30-20-11-10-18(26(38)34-29-32-21-8-4-5-9-22(21)33-29)24-23(20)19(16-31-24)25(37)28(40)36-14-12-35(13-15-36)27(39)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H2,32,33,34,38)

InChIKey

KNOSQCMHZPKSPC-UHFFFAOYSA-N

Compound name

N-(1H-benzimidazol-2-yl)-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]+	539.18373	218.8
[M+Na]+	561.16567	223.3
[M-H]-	537.16917	224.6
[M+NH4]+	556.21027	219.5
[M+K]+	577.13961	215.6
[M+H-H2O]+	521.17371	206.4
[M+HCOO]-	583.17465	227.6
[M+CH3COO]-	597.19030	223.1
[M+Na-2H]-	559.15112	215.6
[M]+	538.17590	215.5
[M]-	538.17700	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.18373

218.8

[M+Na]+

561.16567

223.3

[M-H]-

537.16917

224.6

[M+NH4]+

556.21027

219.5

[M+K]+

577.13961

215.6

[M+H-H2O]+

521.17371

206.4

[M+HCOO]-

583.17465

227.6

[M+CH3COO]-

597.19030

223.1

[M+Na-2H]-

559.15112

215.6

[M]+

538.17590

215.5

[M]-

538.17700

215.5

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

Chembl2315647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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