PubChemLite - Schembl4805987 (C23H29F2N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(CNCC1=CN(C2=CN=C(C=C21)C(=O)NO)CC3=C(C=C(C=C3)F)F)CN(C)C

InChI

InChI=1S/C23H29F2N5O2/c1-23(2,14-29(3)4)13-26-9-16-12-30(11-15-5-6-17(24)7-19(15)25)21-10-27-20(8-18(16)21)22(31)28-32/h5-8,10,12,26,32H,9,11,13-14H2,1-4H3,(H,28,31)

InChIKey

NUODFKWYZNGRDE-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-N-hydroxypyrrolo[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]+	446.23622	208.6
[M+Na]+	468.21816	215.0
[M-H]-	444.22166	211.7
[M+NH4]+	463.26276	217.3
[M+K]+	484.19210	209.9
[M+H-H2O]+	428.22620	197.1
[M+HCOO]-	490.22714	226.9
[M+CH3COO]-	504.24279	242.6
[M+Na-2H]-	466.20361	209.3
[M]+	445.22839	210.9
[M]-	445.22949	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23622

208.6

[M+Na]+

468.21816

215.0

[M-H]-

444.22166

211.7

[M+NH4]+

463.26276

217.3

[M+K]+

484.19210

209.9

[M+H-H2O]+

428.22620

197.1

[M+HCOO]-

490.22714

226.9

[M+CH3COO]-

504.24279

242.6

[M+Na-2H]-

466.20361

209.3

[M]+

445.22839

210.9

[M]-

445.22949

210.9

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

Schembl4805987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe