PubChemLite - 1h-indole-7-carboxamide, 4-fluoro-n-methyl-3-[2-[4-(4-morpholinylsulfonyl)-1-piperazinyl]-1,2-dioxoethyl]- (C20H24FN5O6S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)S(=O)(=O)N4CCOCC4

InChI

InChI=1S/C20H24FN5O6S/c1-22-19(28)13-2-3-15(21)16-14(12-23-17(13)16)18(27)20(29)24-4-6-25(7-5-24)33(30,31)26-8-10-32-11-9-26/h2-3,12,23H,4-11H2,1H3,(H,22,28)

InChIKey

LXOREHDHTMCQPN-UHFFFAOYSA-N

Compound name

4-fluoro-N-methyl-3-[2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-2-oxoacetyl]-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]+	482.15041	206.2
[M+Na]+	504.13235	209.7
[M-H]-	480.13585	208.9
[M+NH4]+	499.17695	208.3
[M+K]+	520.10629	206.5
[M+H-H2O]+	464.14039	196.7
[M+HCOO]-	526.14133	208.4
[M+CH3COO]-	540.15698	232.2
[M+Na-2H]-	502.11780	204.2
[M]+	481.14258	203.3
[M]-	481.14368	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.15041

206.2

[M+Na]+

504.13235

209.7

[M-H]-

480.13585

208.9

[M+NH4]+

499.17695

208.3

[M+K]+

520.10629

206.5

[M+H-H2O]+

464.14039

196.7

[M+HCOO]-

526.14133

208.4

[M+CH3COO]-

540.15698

232.2

[M+Na-2H]-

502.11780

204.2

[M]+

481.14258

203.3

[M]-

481.14368

203.3

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, 4-fluoro-n-methyl-3-[2-[4-(4-morpholinylsulfonyl)-1-piperazinyl]-1,2-dioxoethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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