PubChemLite - Schembl13986832 (C24H25F2N5O3)

Structural Information

Molecular Formula

SMILES

CN(C(=O)C1=NC=C2C(=C1)C(=CN2CC3=C(C=C(C=C3)F)F)CN4CC[C@@H]5CNC(=O)[C@@H]5C4)O

InChI

InChI=1S/C24H25F2N5O3/c1-29(34)24(33)21-7-18-16(10-30-5-4-14-8-28-23(32)19(14)13-30)12-31(22(18)9-27-21)11-15-2-3-17(25)6-20(15)26/h2-3,6-7,9,12,14,19,34H,4-5,8,10-11,13H2,1H3,(H,28,32)/t14-,19-/m1/s1

InChIKey

IEHNXKFUMMPCDK-AUUYWEPGSA-N

Compound name

3-[[(3aS,7aS)-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[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]+	470.19982	210.7
[M+Na]+	492.18176	217.5
[M-H]-	468.18526	214.1
[M+NH4]+	487.22636	217.7
[M+K]+	508.15570	210.3
[M+H-H2O]+	452.18980	198.7
[M+HCOO]-	514.19074	220.4
[M+CH3COO]-	528.20639	216.7
[M+Na-2H]-	490.16721	205.0
[M]+	469.19199	207.7
[M]-	469.19309	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19982

210.7

[M+Na]+

492.18176

217.5

[M-H]-

468.18526

214.1

[M+NH4]+

487.22636

217.7

[M+K]+

508.15570

210.3

[M+H-H2O]+

452.18980

198.7

[M+HCOO]-

514.19074

220.4

[M+CH3COO]-

528.20639

216.7

[M+Na-2H]-

490.16721

205.0

[M]+

469.19199

207.7

[M]-

469.19309

207.7

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

Schembl13986832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe