PubChemLite - 1251765-07-7 (C14H22N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1

InChIKey

YTYBSYIHUFBLKV-YKDSUIRESA-N

Compound name

(1S,2S,3R,5S)-3-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

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]+	371.14961	182.9
[M+Na]+	393.13155	192.4
[M-H]-	369.13505	181.8
[M+NH4]+	388.17615	192.2
[M+K]+	409.10549	187.1
[M+H-H2O]+	353.13959	175.8
[M+HCOO]-	415.14053	192.7
[M+CH3COO]-	429.15618	211.1
[M+Na-2H]-	391.11700	179.8
[M]+	370.14178	187.2
[M]-	370.14288	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.14961

182.9

[M+Na]+

393.13155

192.4

[M-H]-

369.13505

181.8

[M+NH4]+

388.17615

192.2

[M+K]+

409.10549

187.1

[M+H-H2O]+

353.13959

175.8

[M+HCOO]-

415.14053

192.7

[M+CH3COO]-

429.15618

211.1

[M+Na-2H]-

391.11700

179.8

[M]+

370.14178

187.2

[M]-

370.14288

187.2

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

1251765-07-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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