PubChemLite - 6-(4-{(1s,2s)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3s)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1h-[1,2,4]triazolo[1,5-a]pyridin-4-ium (C22H25FN6O2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)[C@@H](C1=CC=C(C=C1)C2=CN3C(=NC=N3)C=C2)[C@@H](C(=O)N4CC[C@@H](C4)F)N

InChI

InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1

InChIKey

ZNHVIJAGMFQGMS-IHPCNDPISA-N

Compound name

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]butanamide

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]+	425.20958	198.2
[M+Na]+	447.19152	202.4
[M-H]-	423.19502	204.2
[M+NH4]+	442.23612	206.3
[M+K]+	463.16546	198.8
[M+H-H2O]+	407.19956	186.4
[M+HCOO]-	469.20050	213.6
[M+CH3COO]-	483.21615	205.6
[M+Na-2H]-	445.17697	194.1
[M]+	424.20175	196.9
[M]-	424.20285	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.20958

198.2

[M+Na]+

447.19152

202.4

[M-H]-

423.19502

204.2

[M+NH4]+

442.23612

206.3

[M+K]+

463.16546

198.8

[M+H-H2O]+

407.19956

186.4

[M+HCOO]-

469.20050

213.6

[M+CH3COO]-

483.21615

205.6

[M+Na-2H]-

445.17697

194.1

[M]+

424.20175

196.9

[M]-

424.20285

196.9

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

6-(4-{(1s,2s)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3s)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1h-[1,2,4]triazolo[1,5-a]pyridin-4-ium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe