PubChemLite - Schembl4804321 (C27H24F2N6O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN(N=C1)C2=CC=CC=C2)CC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C27H24F2N6O2/c1-33(13-18-11-31-35(14-18)22-5-3-2-4-6-22)15-20-17-34(16-19-7-8-21(28)9-24(19)29)26-12-30-25(10-23(20)26)27(36)32-37/h2-12,14,17,37H,13,15-16H2,1H3,(H,32,36)

InChIKey

VSFQTIFYXSTQCD-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]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]+	503.20015	216.5
[M+Na]+	525.18209	224.3
[M-H]-	501.18559	224.5
[M+NH4]+	520.22669	221.3
[M+K]+	541.15603	216.6
[M+H-H2O]+	485.19013	202.5
[M+HCOO]-	547.19107	234.5
[M+CH3COO]-	561.20672	223.7
[M+Na-2H]-	523.16754	214.8
[M]+	502.19232	218.8
[M]-	502.19342	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20015

216.5

[M+Na]+

525.18209

224.3

[M-H]-

501.18559

224.5

[M+NH4]+

520.22669

221.3

[M+K]+

541.15603

216.6

[M+H-H2O]+

485.19013

202.5

[M+HCOO]-

547.19107

234.5

[M+CH3COO]-

561.20672

223.7

[M+Na-2H]-

523.16754

214.8

[M]+

502.19232

218.8

[M]-

502.19342

218.8

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

Schembl4804321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe