PubChemLite - 3'-shddctp (C9H16N3O12P3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H16N3O12P3S/c10-7-1-2-12(9(13)11-7)8-3-6(28)5(22-8)4-21-26(17,18)24-27(19,20)23-25(14,15)16/h1-2,5-6,8,28H,3-4H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+,8-/m1/s1

InChIKey

NNGHJVIFXDFMGO-GKROBHDKSA-N

Compound name

[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] 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	184.5
[M+Na]+	505.95599	185.3
[M-H]-	481.95949	180.4
[M+NH4]+	501.00059	186.8
[M+K]+	521.92993	189.1
[M+H-H2O]+	465.96403	170.8
[M+HCOO]-	527.96497	207.7
[M+CH3COO]-	541.98062	225.2
[M+Na-2H]-	503.94144	187.7
[M]+	482.96622	187.9
[M]-	482.96732	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.97405

184.5

[M+Na]+

505.95599

185.3

[M-H]-

481.95949

180.4

[M+NH4]+

501.00059

186.8

[M+K]+

521.92993

189.1

[M+H-H2O]+

465.96403

170.8

[M+HCOO]-

527.96497

207.7

[M+CH3COO]-

541.98062

225.2

[M+Na-2H]-

503.94144

187.7

[M]+

482.96622

187.9

[M]-

482.96732

187.9

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

3'-shddctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe