PubChemLite - Cyclic apt (C10H12N5O5PS)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(O1)O

InChI

InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21?/m1/s1

InChIKey

SMPNJFHAPJOHPP-JOILOJCLSA-N

Compound name

(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

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]+	346.03694	168.9
[M+Na]+	368.01888	179.4
[M-H]-	344.02238	171.5
[M+NH4]+	363.06348	179.8
[M+K]+	383.99282	179.2
[M+H-H2O]+	328.02692	161.1
[M+HCOO]-	390.02786	182.6
[M+CH3COO]-	404.04351	179.1
[M+Na-2H]-	366.00433	167.9
[M]+	345.02911	171.6
[M]-	345.03021	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.03694

168.9

[M+Na]+

368.01888

179.4

[M-H]-

344.02238

171.5

[M+NH4]+

363.06348

179.8

[M+K]+

383.99282

179.2

[M+H-H2O]+

328.02692

161.1

[M+HCOO]-

390.02786

182.6

[M+CH3COO]-

404.04351

179.1

[M+Na-2H]-

366.00433

167.9

[M]+

345.02911

171.6

[M]-

345.03021

171.6

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

Cyclic apt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe