PubChemLite - Deoxycytidine triphosphate (C9H16N3O13P3)

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)O

InChI

InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChIKey

RGWHQCVHVJXOKC-SHYZEUOFSA-N

Compound name

[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-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]+	467.99688	186.8
[M+Na]+	489.97882	191.2
[M-H]-	465.98232	183.6
[M+NH4]+	485.02342	183.1
[M+K]+	505.95276	186.4
[M+H-H2O]+	449.98686	172.5
[M+HCOO]-	511.98780	189.9
[M+CH3COO]-	526.00345	222.8
[M+Na-2H]-	487.96427	189.8
[M]+	466.98905	176.6
[M]-	466.99015	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.99688

186.8

[M+Na]+

489.97882

191.2

[M-H]-

465.98232

183.6

[M+NH4]+

485.02342

183.1

[M+K]+

505.95276

186.4

[M+H-H2O]+

449.98686

172.5

[M+HCOO]-

511.98780

189.9

[M+CH3COO]-

526.00345

222.8

[M+Na-2H]-

487.96427

189.8

[M]+

466.98905

176.6

[M]-

466.99015

176.6

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

Deoxycytidine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe