PubChemLite - Schembl4806499 (C21H24F2N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(CO)NCC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C21H24F2N4O3/c1-12(2)19(11-28)24-7-14-10-27(9-13-3-4-15(22)5-17(13)23)20-8-25-18(6-16(14)20)21(29)26-30/h3-6,8,10,12,19,24,28,30H,7,9,11H2,1-2H3,(H,26,29)

InChIKey

ZBWOIZIGUKVNGB-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[(1-hydroxy-3-methylbutan-2-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]+	419.18892	197.9
[M+Na]+	441.17086	204.4
[M-H]-	417.17436	198.6
[M+NH4]+	436.21546	206.6
[M+K]+	457.14480	198.8
[M+H-H2O]+	401.17890	187.1
[M+HCOO]-	463.17984	213.9
[M+CH3COO]-	477.19549	229.8
[M+Na-2H]-	439.15631	196.2
[M]+	418.18109	198.1
[M]-	418.18219	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.18892

197.9

[M+Na]+

441.17086

204.4

[M-H]-

417.17436

198.6

[M+NH4]+

436.21546

206.6

[M+K]+

457.14480

198.8

[M+H-H2O]+

401.17890

187.1

[M+HCOO]-

463.17984

213.9

[M+CH3COO]-

477.19549

229.8

[M+Na-2H]-

439.15631

196.2

[M]+

418.18109

198.1

[M]-

418.18219

198.1

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

Schembl4806499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe