PubChemLite - 1h-pyrrolo[2,3-c]pyridine-5-carboxamide,1-[(4-fluorophenyl)methyl]-n-hydroxy-n-methyl-3-[(3-oxo-1-piperazinyl)methyl]- (C21H22FN5O3)

Structural Information

Molecular Formula

SMILES

CN(C(=O)C1=NC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)CN4CCNC(=O)C4)O

InChI

InChI=1S/C21H22FN5O3/c1-25(30)21(29)18-8-17-15(11-26-7-6-23-20(28)13-26)12-27(19(17)9-24-18)10-14-2-4-16(22)5-3-14/h2-5,8-9,12,30H,6-7,10-11,13H2,1H3,(H,23,28)

InChIKey

YTWDEGGJCJTNOH-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-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]+	412.17793	197.1
[M+Na]+	434.15987	203.6
[M-H]-	410.16337	200.2
[M+NH4]+	429.20447	203.4
[M+K]+	450.13381	197.1
[M+H-H2O]+	394.16791	184.7
[M+HCOO]-	456.16885	209.8
[M+CH3COO]-	470.18450	204.1
[M+Na-2H]-	432.14532	196.1
[M]+	411.17010	194.7
[M]-	411.17120	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.17793

197.1

[M+Na]+

434.15987

203.6

[M-H]-

410.16337

200.2

[M+NH4]+

429.20447

203.4

[M+K]+

450.13381

197.1

[M+H-H2O]+

394.16791

184.7

[M+HCOO]-

456.16885

209.8

[M+CH3COO]-

470.18450

204.1

[M+Na-2H]-

432.14532

196.1

[M]+

411.17010

194.7

[M]-

411.17120

194.7

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

1h-pyrrolo[2,3-c]pyridine-5-carboxamide,1-[(4-fluorophenyl)methyl]-n-hydroxy-n-methyl-3-[(3-oxo-1-piperazinyl)methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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