PubChemLite - 1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-n-[5-(1,1-dimethylethyl)-2-thiazolyl]-4-fluoro- (C29H28FN5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CN=C(S1)NC(=O)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H28FN5O4S/c1-29(2,3)21-16-32-28(40-21)33-25(37)18-9-10-20(30)22-19(15-31-23(18)22)24(36)27(39)35-13-11-34(12-14-35)26(38)17-7-5-4-6-8-17/h4-10,15-16,31H,11-14H2,1-3H3,(H,32,33,37)

InChIKey

YHXJSFRIPLEAQP-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(5-tert-butyl-1,3-thiazol-2-yl)-4-fluoro-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]+	562.19191	230.4
[M+Na]+	584.17385	234.5
[M-H]-	560.17735	237.4
[M+NH4]+	579.21845	232.8
[M+K]+	600.14779	228.8
[M+H-H2O]+	544.18189	220.9
[M+HCOO]-	606.18283	235.5
[M+CH3COO]-	620.19848	234.9
[M+Na-2H]-	582.15930	224.3
[M]+	561.18408	230.4
[M]-	561.18518	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.19191

230.4

[M+Na]+

584.17385

234.5

[M-H]-

560.17735

237.4

[M+NH4]+

579.21845

232.8

[M+K]+

600.14779

228.8

[M+H-H2O]+

544.18189

220.9

[M+HCOO]-

606.18283

235.5

[M+CH3COO]-

620.19848

234.9

[M+Na-2H]-

582.15930

224.3

[M]+

561.18408

230.4

[M]-

561.18518

230.4

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-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-n-[5-(1,1-dimethylethyl)-2-thiazolyl]-4-fluoro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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