PubChemLite - Schembl6442977 (C23H21FN4O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H21FN4O6S/c1-35(33,34)26-21(30)15-7-8-17(24)18-16(13-25-19(15)18)20(29)23(32)28-11-9-27(10-12-28)22(31)14-5-3-2-4-6-14/h2-8,13,25H,9-12H2,1H3,(H,26,30)

InChIKey

URJRVALSYPPHNJ-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methylsulfonyl-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]+	501.12386	211.4
[M+Na]+	523.10580	216.0
[M-H]-	499.10930	215.6
[M+NH4]+	518.15040	215.3
[M+K]+	539.07974	211.3
[M+H-H2O]+	483.11384	202.0
[M+HCOO]-	545.11478	217.9
[M+CH3COO]-	559.13043	235.8
[M+Na-2H]-	521.09125	209.6
[M]+	500.11603	211.2
[M]-	500.11713	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.12386

211.4

[M+Na]+

523.10580

216.0

[M-H]-

499.10930

215.6

[M+NH4]+

518.15040

215.3

[M+K]+

539.07974

211.3

[M+H-H2O]+

483.11384

202.0

[M+HCOO]-

545.11478

217.9

[M+CH3COO]-

559.13043

235.8

[M+Na-2H]-

521.09125

209.6

[M]+

500.11603

211.2

[M]-

500.11713

211.2

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

Schembl6442977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe