PubChemLite - Schembl4804480 (C22H25F2N5O2)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C22H25F2N5O2/c1-28-6-4-17(5-7-28)25-10-15-13-29(12-14-2-3-16(23)8-19(14)24)21-11-26-20(9-18(15)21)22(30)27-31/h2-3,8-9,11,13,17,25,31H,4-7,10,12H2,1H3,(H,27,30)

InChIKey

LAYJDKUKFSKQCG-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[(1-methylpiperidin-4-yl)amino]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]+	430.20491	201.4
[M+Na]+	452.18685	208.0
[M-H]-	428.19035	204.6
[M+NH4]+	447.23145	208.6
[M+K]+	468.16079	200.4
[M+H-H2O]+	412.19489	188.5
[M+HCOO]-	474.19583	215.9
[M+CH3COO]-	488.21148	208.2
[M+Na-2H]-	450.17230	200.4
[M]+	429.19708	197.7
[M]-	429.19818	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.20491

201.4

[M+Na]+

452.18685

208.0

[M-H]-

428.19035

204.6

[M+NH4]+

447.23145

208.6

[M+K]+

468.16079

200.4

[M+H-H2O]+

412.19489

188.5

[M+HCOO]-

474.19583

215.9

[M+CH3COO]-

488.21148

208.2

[M+Na-2H]-

450.17230

200.4

[M]+

429.19708

197.7

[M]-

429.19818

197.7

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

Schembl4804480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe