PubChemLite - Dctpalphas (C9H16N3O12P3S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C9H16N3O12P3S/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(22-8)4-21-27(20,28)24-26(18,19)23-25(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,28)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+,27?/m0/s1

InChIKey

CBYOGVVSAABFCZ-JURLQNGUSA-N

Compound name

[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

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]+	483.97405	185.9
[M+Na]+	505.95599	186.1
[M-H]-	481.95949	180.4
[M+NH4]+	501.00059	187.4
[M+K]+	521.92993	189.2
[M+H-H2O]+	465.96403	172.2
[M+HCOO]-	527.96497	207.4
[M+CH3COO]-	541.98062	223.6
[M+Na-2H]-	503.94144	196.0
[M]+	482.96622	187.4
[M]-	482.96732	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.97405

185.9

[M+Na]+

505.95599

186.1

[M-H]-

481.95949

180.4

[M+NH4]+

501.00059

187.4

[M+K]+

521.92993

189.2

[M+H-H2O]+

465.96403

172.2

[M+HCOO]-

527.96497

207.4

[M+CH3COO]-

541.98062

223.6

[M+Na-2H]-

503.94144

196.0

[M]+

482.96622

187.4

[M]-

482.96732

187.4

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

Dctpalphas

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe