PubChemLite - 1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-n-(2,6-dimethyl-4-pyrimidinyl)-4-fluoro- (C28H25FN6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)C)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/C28H25FN6O4/c1-16-14-22(32-17(2)31-16)33-26(37)19-8-9-21(29)23-20(15-30-24(19)23)25(36)28(39)35-12-10-34(11-13-35)27(38)18-6-4-3-5-7-18/h3-9,14-15,30H,10-13H2,1-2H3,(H,31,32,33,37)

InChIKey

PGLYJHIOKLLYLO-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(2,6-dimethylpyrimidin-4-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]+	529.19942	224.2
[M+Na]+	551.18136	228.9
[M-H]-	527.18486	229.3
[M+NH4]+	546.22596	223.3
[M+K]+	567.15530	221.5
[M+H-H2O]+	511.18940	210.3
[M+HCOO]-	573.19034	232.7
[M+CH3COO]-	587.20599	228.3
[M+Na-2H]-	549.16681	220.0
[M]+	528.19159	221.1
[M]-	528.19269	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.19942

224.2

[M+Na]+

551.18136

228.9

[M-H]-

527.18486

229.3

[M+NH4]+

546.22596

223.3

[M+K]+

567.15530

221.5

[M+H-H2O]+

511.18940

210.3

[M+HCOO]-

573.19034

232.7

[M+CH3COO]-

587.20599

228.3

[M+Na-2H]-

549.16681

220.0

[M]+

528.19159

221.1

[M]-

528.19269

221.1

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

1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-n-(2,6-dimethyl-4-pyrimidinyl)-4-fluoro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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