PubChemLite - Ttp(4-) (C10H17N2O15P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

InChIKey

RZCIEJXAILMSQK-JXOAFFINSA-N

Compound name

[[(2R,3S,4R,5R)-3,4-dihydroxy-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]+	498.99148	188.1
[M+Na]+	520.97342	192.4
[M-H]-	496.97692	185.6
[M+NH4]+	516.01802	188.2
[M+K]+	536.94736	186.4
[M+H-H2O]+	480.98146	175.4
[M+HCOO]-	542.98240	191.3
[M+CH3COO]-	556.99805	224.5
[M+Na-2H]-	518.95887	190.5
[M]+	497.98365	175.4
[M]-	497.98475	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.99148

188.1

[M+Na]+

520.97342

192.4

[M-H]-

496.97692

185.6

[M+NH4]+

516.01802

188.2

[M+K]+

536.94736

186.4

[M+H-H2O]+

480.98146

175.4

[M+HCOO]-

542.98240

191.3

[M+CH3COO]-

556.99805

224.5

[M+Na-2H]-

518.95887

190.5

[M]+

497.98365

175.4

[M]-

497.98475

175.4

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

Ttp(4-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe