PubChemLite - Schembl4807259 (C22H24FN5O3)

Structural Information

Molecular Formula

SMILES

CC1C(=O)NCCN1CC2=CN(C3=CN=C(C=C32)C(=O)N(C)O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C22H24FN5O3/c1-14-21(29)24-7-8-27(14)12-16-13-28(11-15-3-5-17(23)6-4-15)20-10-25-19(9-18(16)20)22(30)26(2)31/h3-6,9-10,13-14,31H,7-8,11-12H2,1-2H3,(H,24,29)

InChIKey

LLZHTRTURPBHFN-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(2-methyl-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]+	426.19358	202.6
[M+Na]+	448.17552	209.6
[M-H]-	424.17902	205.9
[M+NH4]+	443.22012	208.6
[M+K]+	464.14946	202.9
[M+H-H2O]+	408.18356	190.3
[M+HCOO]-	470.18450	214.9
[M+CH3COO]-	484.20015	209.4
[M+Na-2H]-	446.16097	200.3
[M]+	425.18575	201.0
[M]-	425.18685	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.19358

202.6

[M+Na]+

448.17552

209.6

[M-H]-

424.17902

205.9

[M+NH4]+

443.22012

208.6

[M+K]+

464.14946

202.9

[M+H-H2O]+

408.18356

190.3

[M+HCOO]-

470.18450

214.9

[M+CH3COO]-

484.20015

209.4

[M+Na-2H]-

446.16097

200.3

[M]+

425.18575

201.0

[M]-

425.18685

201.0

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

Schembl4807259

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe