PubChemLite - Schembl4805408 (C22H25F2N5O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C22H25F2N5O2/c23-17-4-3-15(19(24)9-17)13-29-14-16(11-25-5-8-28-6-1-2-7-28)18-10-20(22(30)27-31)26-12-21(18)29/h3-4,9-10,12,14,25,31H,1-2,5-8,11,13H2,(H,27,30)

InChIKey

KZSBWBBHPSVDEA-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)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	197.8
[M+Na]+	452.18685	204.1
[M-H]-	428.19035	201.5
[M+NH4]+	447.23145	206.8
[M+K]+	468.16079	197.0
[M+H-H2O]+	412.19489	185.7
[M+HCOO]-	474.19583	214.8
[M+CH3COO]-	488.21148	205.3
[M+Na-2H]-	450.17230	196.0
[M]+	429.19708	196.1
[M]-	429.19818	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.20491

197.8

[M+Na]+

452.18685

204.1

[M-H]-

428.19035

201.5

[M+NH4]+

447.23145

206.8

[M+K]+

468.16079

197.0

[M+H-H2O]+

412.19489

185.7

[M+HCOO]-

474.19583

214.8

[M+CH3COO]-

488.21148

205.3

[M+Na-2H]-

450.17230

196.0

[M]+

429.19708

196.1

[M]-

429.19818

196.1

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

Schembl4805408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe