PubChemLite - Schembl4805789 (C23H26F2N4O3)

Structural Information

Molecular Formula

SMILES

C1COCCC1CCNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C23H26F2N4O3/c24-18-2-1-16(20(25)9-18)13-29-14-17(11-26-6-3-15-4-7-32-8-5-15)19-10-21(23(30)28-31)27-12-22(19)29/h1-2,9-10,12,14-15,26,31H,3-8,11,13H2,(H,28,30)

InChIKey

YUQLOQFIARLEMP-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[2-(oxan-4-yl)ethylamino]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]+	445.20458	204.8
[M+Na]+	467.18652	210.0
[M-H]-	443.19002	209.3
[M+NH4]+	462.23112	211.0
[M+K]+	483.16046	204.2
[M+H-H2O]+	427.19456	192.1
[M+HCOO]-	489.19550	219.5
[M+CH3COO]-	503.21115	211.5
[M+Na-2H]-	465.17197	204.4
[M]+	444.19675	202.4
[M]-	444.19785	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.20458

204.8

[M+Na]+

467.18652

210.0

[M-H]-

443.19002

209.3

[M+NH4]+

462.23112

211.0

[M+K]+

483.16046

204.2

[M+H-H2O]+

427.19456

192.1

[M+HCOO]-

489.19550

219.5

[M+CH3COO]-

503.21115

211.5

[M+Na-2H]-

465.17197

204.4

[M]+

444.19675

202.4

[M]-

444.19785

202.4

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

Schembl4805789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe