PubChemLite - Schembl4805925 (C25H24F2N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](CO)NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C25H24F2N4O3/c26-19-7-6-17(22(27)9-19)13-31-14-18(21-10-23(25(33)30-34)29-12-24(21)31)11-28-20(15-32)8-16-4-2-1-3-5-16/h1-7,9-10,12,14,20,28,32,34H,8,11,13,15H2,(H,30,33)/t20-/m0/s1

InChIKey

YUBDQXGORDINBW-FQEVSTJZSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[[(2S)-1-hydroxy-3-phenylpropan-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]+	467.18892	208.4
[M+Na]+	489.17086	214.4
[M-H]-	465.17436	211.9
[M+NH4]+	484.21546	214.3
[M+K]+	505.14480	207.0
[M+H-H2O]+	449.17890	195.9
[M+HCOO]-	511.17984	225.1
[M+CH3COO]-	525.19549	236.6
[M+Na-2H]-	487.15631	208.3
[M]+	466.18109	207.9
[M]-	466.18219	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18892

208.4

[M+Na]+

489.17086

214.4

[M-H]-

465.17436

211.9

[M+NH4]+

484.21546

214.3

[M+K]+

505.14480

207.0

[M+H-H2O]+

449.17890

195.9

[M+HCOO]-

511.17984

225.1

[M+CH3COO]-

525.19549

236.6

[M+Na-2H]-

487.15631

208.3

[M]+

466.18109

207.9

[M]-

466.18219

207.9

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

Schembl4805925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe