PubChemLite - Schembl6445540 (C28H22FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC6=CC=CC=C6N5

InChI

InChI=1S/C28H22FN5O3/c29-20-11-10-18(26-31-21-8-4-5-9-22(21)32-26)24-23(20)19(16-30-24)25(35)28(37)34-14-12-33(13-15-34)27(36)17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32)

InChIKey

AUWCFIZGHAFESH-UHFFFAOYSA-N

Compound name

1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-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]+	496.17793	214.2
[M+Na]+	518.15987	220.6
[M-H]-	494.16337	219.8
[M+NH4]+	513.20447	217.2
[M+K]+	534.13381	211.5
[M+H-H2O]+	478.16791	201.4
[M+HCOO]-	540.16885	222.8
[M+CH3COO]-	554.18450	219.4
[M+Na-2H]-	516.14532	210.2
[M]+	495.17010	210.8
[M]-	495.17120	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.17793

214.2

[M+Na]+

518.15987

220.6

[M-H]-

494.16337

219.8

[M+NH4]+

513.20447

217.2

[M+K]+

534.13381

211.5

[M+H-H2O]+

478.16791

201.4

[M+HCOO]-

540.16885

222.8

[M+CH3COO]-

554.18450

219.4

[M+Na-2H]-

516.14532

210.2

[M]+

495.17010

210.8

[M]-

495.17120

210.8

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

Schembl6445540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe