PubChemLite - Schembl4807285 (C23H24F2N4O2)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2C[C@H]1C[C@H]2NCC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C23H24F2N4O2/c24-17-4-3-15(19(25)7-17)11-29-12-16(9-26-20-6-13-1-2-14(20)5-13)18-8-21(23(30)28-31)27-10-22(18)29/h3-4,7-8,10,12-14,20,26,31H,1-2,5-6,9,11H2,(H,28,30)/t13-,14+,20+/m0/s1

InChIKey

QALOTIBVYWOPLS-LRDNONRASA-N

Compound name

3-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]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]+	427.19402	194.9
[M+Na]+	449.17596	202.0
[M-H]-	425.17946	200.3
[M+NH4]+	444.22056	209.1
[M+K]+	465.14990	195.3
[M+H-H2O]+	409.18400	185.8
[M+HCOO]-	471.18494	211.9
[M+CH3COO]-	485.20059	203.5
[M+Na-2H]-	447.16141	192.0
[M]+	426.18619	194.2
[M]-	426.18729	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19402

194.9

[M+Na]+

449.17596

202.0

[M-H]-

425.17946

200.3

[M+NH4]+

444.22056

209.1

[M+K]+

465.14990

195.3

[M+H-H2O]+

409.18400

185.8

[M+HCOO]-

471.18494

211.9

[M+CH3COO]-

485.20059

203.5

[M+Na-2H]-

447.16141

192.0

[M]+

426.18619

194.2

[M]-

426.18729

194.2

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

Schembl4807285

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe