PubChemLite - Cedutp (C11H18ClN2O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H18ClN2O14P3/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(26-9)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,7-9,15H,1-3,5H2,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t7-,8+,9+/m0/s1

InChIKey

HJBGHZTYMHLTCX-DJLDLDEBSA-N

Compound name

[[(2R,3S,5R)-5-[5-(2-chloroethyl)-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]+	530.97322	181.1
[M+Na]+	552.95516	186.1
[M-H]-	528.95866	178.7
[M+NH4]+	547.99976	198.8
[M+K]+	568.92910	179.4
[M+H-H2O]+	512.96320	180.0
[M+HCOO]-	574.96414	223.6
[M+CH3COO]-	588.97979	227.9
[M+Na-2H]-	550.94061	184.5
[M]+	529.96539	169.2
[M]-	529.96649	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.97322

181.1

[M+Na]+

552.95516

186.1

[M-H]-

528.95866

178.7

[M+NH4]+

547.99976

198.8

[M+K]+

568.92910

179.4

[M+H-H2O]+

512.96320

180.0

[M+HCOO]-

574.96414

223.6

[M+CH3COO]-

588.97979

227.9

[M+Na-2H]-

550.94061

184.5

[M]+

529.96539

169.2

[M]-

529.96649

169.2

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

Cedutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe