PubChemLite - 3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-n-[2-(1h-imidazol-4-yl)ethyl]-1h-indole-7-carboxamide- (C27H25FN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NCCC5=CN=CN5

InChI

InChI=1S/C27H25FN6O4/c28-21-7-6-19(25(36)30-9-8-18-14-29-16-32-18)23-22(21)20(15-31-23)24(35)27(38)34-12-10-33(11-13-34)26(37)17-4-2-1-3-5-17/h1-7,14-16,31H,8-13H2,(H,29,32)(H,30,36)

InChIKey

XYKUGPHAXPUJMA-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-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]+	517.19942	215.7
[M+Na]+	539.18136	218.4
[M-H]-	515.18486	219.9
[M+NH4]+	534.22596	216.4
[M+K]+	555.15530	211.5
[M+H-H2O]+	499.18940	203.2
[M+HCOO]-	561.19034	224.5
[M+CH3COO]-	575.20599	219.7
[M+Na-2H]-	537.16681	210.5
[M]+	516.19159	211.1
[M]-	516.19269	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.19942

215.7

[M+Na]+

539.18136

218.4

[M-H]-

515.18486

219.9

[M+NH4]+

534.22596

216.4

[M+K]+

555.15530

211.5

[M+H-H2O]+

499.18940

203.2

[M+HCOO]-

561.19034

224.5

[M+CH3COO]-

575.20599

219.7

[M+Na-2H]-

537.16681

210.5

[M]+

516.19159

211.1

[M]-

516.19269

211.1

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

3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-n-[2-(1h-imidazol-4-yl)ethyl]-1h-indole-7-carboxamide-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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