Dutp (C9H15N2O14P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChIKey

AHCYMLUZIRLXAA-SHYZEUOFSA-N

Compound name

[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-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]+	468.980876	184.4
[M+Na]+	490.962818	185.6
[M-H]-	466.966324	178.5
[M+NH4]+	486.007423	185.9
[M+K]+	506.936758	190.2
[M+H-H2O]+	450.970860	171.2
[M+HCOO]-	512.971801	212.2
[M+CH3COO]-	526.987451	217.5
[M+Na-2H]-	488.948266	184.3
[M]+	467.97305142	170.4
[M]-	467.97414858	170.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.980876

184.4

[M+Na]+

490.962818

185.6

[M-H]-

466.966324

178.5

[M+NH4]+

486.007423

185.9

[M+K]+

506.936758

190.2

[M+H-H2O]+

450.970860

171.2

[M+HCOO]-

512.971801

212.2

[M+CH3COO]-

526.987451

217.5

[M+Na-2H]-

488.948266

184.3

[M]+

467.97305142

170.4

[M]-

467.97414858

170.4

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

Dutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe