PubChemLite - Ar-c109318xx (C22H27N7O3S)

Structural Information

Molecular Formula

SMILES

CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)C(=O)N)N[C@@H]4C[C@H]4C5=CC=CC=C5

InChI

InChI=1S/C22H27N7O3S/c1-2-8-33-22-25-20(24-14-9-12(14)11-6-4-3-5-7-11)16-21(26-22)29(28-27-16)15-10-13(19(23)32)17(30)18(15)31/h3-7,12-15,17-18,30-31H,2,8-10H2,1H3,(H2,23,32)(H,24,25,26)/t12-,13-,14+,15+,17+,18-/m0/s1

InChIKey

FCAKQNAVWYYTER-SSDGSGIASA-N

Compound name

(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-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]+	470.19688	206.7
[M+Na]+	492.17882	216.1
[M-H]-	468.18232	212.8
[M+NH4]+	487.22342	207.6
[M+K]+	508.15276	206.3
[M+H-H2O]+	452.18686	199.6
[M+HCOO]-	514.18780	217.6
[M+CH3COO]-	528.20345	213.1
[M+Na-2H]-	490.16427	202.4
[M]+	469.18905	211.2
[M]-	469.19015	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19688

206.7

[M+Na]+

492.17882

216.1

[M-H]-

468.18232

212.8

[M+NH4]+

487.22342

207.6

[M+K]+

508.15276

206.3

[M+H-H2O]+

452.18686

199.6

[M+HCOO]-

514.18780

217.6

[M+CH3COO]-

528.20345

213.1

[M+Na-2H]-

490.16427

202.4

[M]+

469.18905

211.2

[M]-

469.19015

211.2

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

Ar-c109318xx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe