PubChemLite - Chembl2315650 (C27H23FN4O4S)

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=CC=CS5

InChI

InChI=1S/C27H23FN4O4S/c28-21-9-8-19(25(34)30-15-18-7-4-14-37-18)23-22(21)20(16-29-23)24(33)27(36)32-12-10-31(11-13-32)26(35)17-5-2-1-3-6-17/h1-9,14,16,29H,10-13,15H2,(H,30,34)

InChIKey

OYNOSCALHDSOBA-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(thiophen-2-ylmethyl)-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]+	519.14968	218.5
[M+Na]+	541.13162	222.6
[M-H]-	517.13512	226.2
[M+NH4]+	536.17622	223.5
[M+K]+	557.10556	216.4
[M+H-H2O]+	501.13966	208.6
[M+HCOO]-	563.14060	227.1
[M+CH3COO]-	577.15625	224.1
[M+Na-2H]-	539.11707	212.2
[M]+	518.14185	217.6
[M]-	518.14295	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.14968

218.5

[M+Na]+

541.13162

222.6

[M-H]-

517.13512

226.2

[M+NH4]+

536.17622

223.5

[M+K]+

557.10556

216.4

[M+H-H2O]+

501.13966

208.6

[M+HCOO]-

563.14060

227.1

[M+CH3COO]-

577.15625

224.1

[M+Na-2H]-

539.11707

212.2

[M]+

518.14185

217.6

[M]-

518.14295

217.6

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

Chembl2315650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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