PubChemLite - 3-adtpp (C10H18N3O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N

InChI

InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChIKey

FGYGYHFEBIMMKO-XLPZGREQSA-N

Compound name

[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-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]+	482.01253	188.5
[M+Na]+	503.99447	193.1
[M-H]-	479.99797	185.7
[M+NH4]+	499.03907	188.8
[M+K]+	519.96841	187.8
[M+H-H2O]+	464.00251	175.0
[M+HCOO]-	526.00345	191.8
[M+CH3COO]-	540.01910	226.5
[M+Na-2H]-	501.97992	192.2
[M]+	481.00470	178.8
[M]-	481.00580	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.01253

188.5

[M+Na]+

503.99447

193.1

[M-H]-

479.99797

185.7

[M+NH4]+

499.03907

188.8

[M+K]+

519.96841

187.8

[M+H-H2O]+

464.00251

175.0

[M+HCOO]-

526.00345

191.8

[M+CH3COO]-

540.01910

226.5

[M+Na-2H]-

501.97992

192.2

[M]+

481.00470

178.8

[M]-

481.00580

178.8

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

3-adtpp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe