PubChemLite - 5-ethyl-2'-deoxyuridine triphosphate (C11H19N2O14P3)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C11H19N2O14P3/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(25-9)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1

InChIKey

WMWWAWYTDBWQMU-DJLDLDEBSA-N

Compound name

[[(2R,3S,5R)-5-(5-ethyl-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]+	497.01218	189.8
[M+Na]+	518.99412	194.4
[M-H]-	494.99762	187.2
[M+NH4]+	514.03872	194.8
[M+K]+	534.96806	187.8
[M+H-H2O]+	479.00216	176.5
[M+HCOO]-	541.00310	220.2
[M+CH3COO]-	555.01875	224.6
[M+Na-2H]-	516.97957	191.7
[M]+	496.00435	177.6
[M]-	496.00545	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.01218

189.8

[M+Na]+

518.99412

194.4

[M-H]-

494.99762

187.2

[M+NH4]+

514.03872

194.8

[M+K]+

534.96806

187.8

[M+H-H2O]+

479.00216

176.5

[M+HCOO]-

541.00310

220.2

[M+CH3COO]-

555.01875

224.6

[M+Na-2H]-

516.97957

191.7

[M]+

496.00435

177.6

[M]-

496.00545

177.6

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

5-ethyl-2'-deoxyuridine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe