PubChemLite - Schembl13986822 (C25H24F2N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24F2N4O3/c1-15(24(32)16-5-3-2-4-6-16)28-11-18-14-31(13-17-7-8-19(26)9-21(17)27)23-12-29-22(10-20(18)23)25(33)30-34/h2-10,12,14-15,24,28,32,34H,11,13H2,1H3,(H,30,33)/t15-,24-/m1/s1

InChIKey

IRUFNRRVTZUDMX-OYLFLEFRSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[[(1S,2R)-1-hydroxy-1-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	208.6
[M+Na]+	489.17086	214.3
[M-H]-	465.17436	212.3
[M+NH4]+	484.21546	214.5
[M+K]+	505.14480	207.6
[M+H-H2O]+	449.17890	196.5
[M+HCOO]-	511.17984	224.3
[M+CH3COO]-	525.19549	237.6
[M+Na-2H]-	487.15631	207.5
[M]+	466.18109	207.7
[M]-	466.18219	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18892

208.6

[M+Na]+

489.17086

214.3

[M-H]-

465.17436

212.3

[M+NH4]+

484.21546

214.5

[M+K]+

505.14480

207.6

[M+H-H2O]+

449.17890

196.5

[M+HCOO]-

511.17984

224.3

[M+CH3COO]-

525.19549

237.6

[M+Na-2H]-

487.15631

207.5

[M]+

466.18109

207.7

[M]-

466.18219

207.7

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

Schembl13986822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe