PubChemLite - Shen26 (C19H23N5O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)OC[C@@H]2[C@H]([C@H]([C@](O2)(C#N)C3=CC=C4N3N=CN=C4N)O)O

InChI

InChI=1S/C19H23N5O5/c20-9-19(14-7-6-12-17(21)22-10-23-24(12)14)16(26)15(25)13(29-19)8-28-18(27)11-4-2-1-3-5-11/h6-7,10-11,13,15-16,25-26H,1-5,8H2,(H2,21,22,23)/t13-,15-,16-,19+/m1/s1

InChIKey

NJZZWWHRMAGFGB-ZIGSKRJUSA-N

Compound name

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate

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]+	402.17720	188.4
[M+Na]+	424.15914	196.4
[M-H]-	400.16264	190.7
[M+NH4]+	419.20374	196.6
[M+K]+	440.13308	190.4
[M+H-H2O]+	384.16718	172.9
[M+HCOO]-	446.16812	197.5
[M+CH3COO]-	460.18377	194.7
[M+Na-2H]-	422.14459	186.3
[M]+	401.16937	181.1
[M]-	401.17047	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.17720

188.4

[M+Na]+

424.15914

196.4

[M-H]-

400.16264

190.7

[M+NH4]+

419.20374

196.6

[M+K]+

440.13308

190.4

[M+H-H2O]+

384.16718

172.9

[M+HCOO]-

446.16812

197.5

[M+CH3COO]-

460.18377

194.7

[M+Na-2H]-

422.14459

186.3

[M]+

401.16937

181.1

[M]-

401.17047

181.1

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

Shen26

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe