PubChemLite - (z)-3-[(2r,3s,4r,5r)-5-(6-amino-2,9-dihydropurin-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-chloro-prop-2-enenitrile (C12H13ClN6O3)

Structural Information

Molecular Formula

SMILES

C1N=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C(/C#N)\Cl)O)O)N=CN2)N

InChI

InChI=1S/C12H13ClN6O3/c13-5(2-14)1-6-8(20)9(21)12(22-6)19-4-18-10(15)7-11(19)17-3-16-7/h1,3,6,8-9,12,20-21H,4H2,(H2,15,18)(H,16,17)/b5-1-/t6-,8-,9-,12-/m1/s1

InChIKey

HWFUZGNJZKIPAD-VNIYPCIQSA-N

Compound name

(Z)-3-[(2R,3S,4R,5R)-5-(6-amino-2,7-dihydropurin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-chloroprop-2-enenitrile

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]+	325.08104	170.9
[M+Na]+	347.06298	180.2
[M-H]-	323.06648	168.4
[M+NH4]+	342.10758	179.5
[M+K]+	363.03692	174.1
[M+H-H2O]+	307.07102	155.9
[M+HCOO]-	369.07196	175.0
[M+CH3COO]-	383.08761	177.4
[M+Na-2H]-	345.04843	168.1
[M]+	324.07321	162.4
[M]-	324.07431	162.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.08104

170.9

[M+Na]+

347.06298

180.2

[M-H]-

323.06648

168.4

[M+NH4]+

342.10758

179.5

[M+K]+

363.03692

174.1

[M+H-H2O]+

307.07102

155.9

[M+HCOO]-

369.07196

175.0

[M+CH3COO]-

383.08761

177.4

[M+Na-2H]-

345.04843

168.1

[M]+

324.07321

162.4

[M]-

324.07431

162.4

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

(z)-3-[(2r,3s,4r,5r)-5-(6-amino-2,9-dihydropurin-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-chloro-prop-2-enenitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe