PubChemLite - 1h-indole-7-carboxylic acid, 3-[1,2-dioxo-2-[4-(1-piperidinylsulfonyl)-1-piperazinyl]ethyl]-4-fluoro-, methyl ester (C21H25FN4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25FN4O6S/c1-32-21(29)14-5-6-16(22)17-15(13-23-18(14)17)19(27)20(28)24-9-11-26(12-10-24)33(30,31)25-7-3-2-4-8-25/h5-6,13,23H,2-4,7-12H2,1H3

InChIKey

PIFCQVYNDQVDST-UHFFFAOYSA-N

Compound name

methyl 4-fluoro-3-[2-oxo-2-(4-piperidin-1-ylsulfonylpiperazin-1-yl)acetyl]-1H-indole-7-carboxylate

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]+	481.15518	207.6
[M+Na]+	503.13712	211.2
[M-H]-	479.14062	209.4
[M+NH4]+	498.18172	211.2
[M+K]+	519.11106	206.9
[M+H-H2O]+	463.14516	197.9
[M+HCOO]-	525.14610	209.1
[M+CH3COO]-	539.16175	229.1
[M+Na-2H]-	501.12257	203.6
[M]+	480.14735	205.1
[M]-	480.14845	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.15518

207.6

[M+Na]+

503.13712

211.2

[M-H]-

479.14062

209.4

[M+NH4]+

498.18172

211.2

[M+K]+

519.11106

206.9

[M+H-H2O]+

463.14516

197.9

[M+HCOO]-

525.14610

209.1

[M+CH3COO]-

539.16175

229.1

[M+Na-2H]-

501.12257

203.6

[M]+

480.14735

205.1

[M]-

480.14845

205.1

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

1h-indole-7-carboxylic acid, 3-[1,2-dioxo-2-[4-(1-piperidinylsulfonyl)-1-piperazinyl]ethyl]-4-fluoro-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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