PubChemLite - 1h-indole-7-carboxamide, 3-[2-[4-[(1-piperidinylsulfonyl)-1-piperazinyl]-1,2-dioxoethyl]-4-fluoro-n-methyl- (C21H26FN5O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)S(=O)(=O)N4CCCCC4

InChI

InChI=1S/C21H26FN5O5S/c1-23-20(29)14-5-6-16(22)17-15(13-24-18(14)17)19(28)21(30)25-9-11-27(12-10-25)33(31,32)26-7-3-2-4-8-26/h5-6,13,24H,2-4,7-12H2,1H3,(H,23,29)

InChIKey

BCGIRZAPYLOFRH-UHFFFAOYSA-N

Compound name

4-fluoro-N-methyl-3-[2-oxo-2-(4-piperidin-1-ylsulfonylpiperazin-1-yl)acetyl]-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]+	480.17116	207.4
[M+Na]+	502.15310	210.5
[M-H]-	478.15660	209.2
[M+NH4]+	497.19770	210.9
[M+K]+	518.12704	205.4
[M+H-H2O]+	462.16114	197.7
[M+HCOO]-	524.16208	209.8
[M+CH3COO]-	538.17773	232.1
[M+Na-2H]-	500.13855	204.3
[M]+	479.16333	202.9
[M]-	479.16443	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17116

207.4

[M+Na]+

502.15310

210.5

[M-H]-

478.15660

209.2

[M+NH4]+

497.19770

210.9

[M+K]+

518.12704

205.4

[M+H-H2O]+

462.16114

197.7

[M+HCOO]-

524.16208

209.8

[M+CH3COO]-

538.17773

232.1

[M+Na-2H]-

500.13855

204.3

[M]+

479.16333

202.9

[M]-

479.16443

202.9

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

1h-indole-7-carboxamide, 3-[2-[4-[(1-piperidinylsulfonyl)-1-piperazinyl]-1,2-dioxoethyl]-4-fluoro-n-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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