PubChemLite - Ddctp (C9H16N3O12P3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N

InChI

InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1

InChIKey

ARLKCWCREKRROD-POYBYMJQSA-N

Compound name

[[(2S,5R)-5-(4-amino-2-oxopyrimidin-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]+	452.00198	184.2
[M+Na]+	473.98392	185.3
[M-H]-	449.98742	180.1
[M+NH4]+	469.02852	180.5
[M+K]+	489.95786	189.8
[M+H-H2O]+	433.99196	170.3
[M+HCOO]-	495.99290	210.5
[M+CH3COO]-	510.00855	220.4
[M+Na-2H]-	471.96937	188.2
[M]+	450.99415	186.1
[M]-	450.99525	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.00198

184.2

[M+Na]+

473.98392

185.3

[M-H]-

449.98742

180.1

[M+NH4]+

469.02852

180.5

[M+K]+

489.95786

189.8

[M+H-H2O]+

433.99196

170.3

[M+HCOO]-

495.99290

210.5

[M+CH3COO]-

510.00855

220.4

[M+Na-2H]-

471.96937

188.2

[M]+

450.99415

186.1

[M]-

450.99525

186.1

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

Ddctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe