PubChemLite - Thymidine monophosphate (C10H15N2O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChIKey

GYOZYWVXFNDGLU-XLPZGREQSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen 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]+	323.06388	166.1
[M+Na]+	345.04582	173.6
[M-H]-	321.04932	165.4
[M+NH4]+	340.09042	175.8
[M+K]+	361.01976	172.6
[M+H-H2O]+	305.05386	157.3
[M+HCOO]-	367.05480	185.2
[M+CH3COO]-	381.07045	196.1
[M+Na-2H]-	343.03127	165.7
[M]+	322.05605	167.4
[M]-	322.05715	167.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.06388

166.1

[M+Na]+

345.04582

173.6

[M-H]-

321.04932

165.4

[M+NH4]+

340.09042

175.8

[M+K]+

361.01976

172.6

[M+H-H2O]+

305.05386

157.3

[M+HCOO]-

367.05480

185.2

[M+CH3COO]-

381.07045

196.1

[M+Na-2H]-

343.03127

165.7

[M]+

322.05605

167.4

[M]-

322.05715

167.4

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

Thymidine monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe