PubChemLite - Chembl1790785 (C10H11N4O8PS)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)SC3=O)O)OP(=O)(O1)O

InChI

InChI=1S/C10H11N4O8PS/c11-9-12-6-5(7(16)13-9)24-10(17)14(6)8-3(15)4-2(21-8)1-20-23(18,19)22-4/h2-4,8,15H,1H2,(H,18,19)(H3,11,12,13,16)/t2-,3-,4-,8-/m1/s1

InChIKey

LGPRJDWIHHJPJL-FCLHUMLKSA-N

Compound name

3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-amino-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

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]+	379.01078	172.4
[M+Na]+	400.99272	183.1
[M-H]-	376.99622	175.5
[M+NH4]+	396.03732	182.5
[M+K]+	416.96666	183.3
[M+H-H2O]+	361.00076	166.0
[M+HCOO]-	423.00170	186.3
[M+CH3COO]-	437.01735	182.6
[M+Na-2H]-	398.97817	172.1
[M]+	378.00295	176.7
[M]-	378.00405	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.01078

172.4

[M+Na]+

400.99272

183.1

[M-H]-

376.99622

175.5

[M+NH4]+

396.03732

182.5

[M+K]+

416.96666

183.3

[M+H-H2O]+

361.00076

166.0

[M+HCOO]-

423.00170

186.3

[M+CH3COO]-

437.01735

182.6

[M+Na-2H]-

398.97817

172.1

[M]+

378.00295

176.7

[M]-

378.00405

176.7

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

Chembl1790785

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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