PubChemLite - Schembl4806541 (C25H22F2N4O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]1NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F)C5=CC=CC=C5

InChI

InChI=1S/C25H22F2N4O2/c26-18-7-6-16(21(27)8-18)13-31-14-17(20-10-23(25(32)30-33)29-12-24(20)31)11-28-22-9-19(22)15-4-2-1-3-5-15/h1-8,10,12,14,19,22,28,33H,9,11,13H2,(H,30,32)/t19-,22+/m1/s1

InChIKey

YDESPCANFHBLDI-KNQAVFIVSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[[(1S,2R)-2-phenylcyclopropyl]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]+	449.17836	198.2
[M+Na]+	471.16030	207.9
[M-H]-	447.16380	206.4
[M+NH4]+	466.20490	201.6
[M+K]+	487.13424	198.3
[M+H-H2O]+	431.16834	186.9
[M+HCOO]-	493.16928	218.0
[M+CH3COO]-	507.18493	206.3
[M+Na-2H]-	469.14575	199.2
[M]+	448.17053	200.2
[M]-	448.17163	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17836

198.2

[M+Na]+

471.16030

207.9

[M-H]-

447.16380

206.4

[M+NH4]+

466.20490

201.6

[M+K]+

487.13424

198.3

[M+H-H2O]+

431.16834

186.9

[M+HCOO]-

493.16928

218.0

[M+CH3COO]-

507.18493

206.3

[M+Na-2H]-

469.14575

199.2

[M]+

448.17053

200.2

[M]-

448.17163

200.2

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

Schembl4806541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe