PubChemLite - Schembl4804070 (C25H27F2N5O3)

Structural Information

Molecular Formula

SMILES

C1CC1C(CC(=O)NC2CC2)NCC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C25H27F2N5O3/c26-17-4-3-15(20(27)7-17)12-32-13-16(19-8-22(25(34)31-35)29-11-23(19)32)10-28-21(14-1-2-14)9-24(33)30-18-5-6-18/h3-4,7-8,11,13-14,18,21,28,35H,1-2,5-6,9-10,12H2,(H,30,33)(H,31,34)

InChIKey

RLTQGBKURMWROU-UHFFFAOYSA-N

Compound name

3-[[[1-cyclopropyl-3-(cyclopropylamino)-3-oxopropyl]amino]methyl]-1-[(2,4-difluorophenyl)methyl]-N-hydroxypyrrolo[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]+	484.21548	197.9
[M+Na]+	506.19742	203.1
[M-H]-	482.20092	204.4
[M+NH4]+	501.24202	194.7
[M+K]+	522.17136	195.1
[M+H-H2O]+	466.20546	190.1
[M+HCOO]-	528.20640	214.0
[M+CH3COO]-	542.22205	246.4
[M+Na-2H]-	504.18287	196.1
[M]+	483.20765	201.3
[M]-	483.20875	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.21548

197.9

[M+Na]+

506.19742

203.1

[M-H]-

482.20092

204.4

[M+NH4]+

501.24202

194.7

[M+K]+

522.17136

195.1

[M+H-H2O]+

466.20546

190.1

[M+HCOO]-

528.20640

214.0

[M+CH3COO]-

542.22205

246.4

[M+Na-2H]-

504.18287

196.1

[M]+

483.20765

201.3

[M]-

483.20875

201.3

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

Schembl4804070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe