PubChemLite - Clmetdctp (C10H17ClN3O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cl

InChI

InChI=1S/C10H17ClN3O12P3/c1-5-3-14(10(15)13-9(5)12)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChIKey

RYCRKPYUERNTCT-XLPZGREQSA-N

Compound name

[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-chlorooxolan-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]+	499.97865	189.5
[M+Na]+	521.96059	192.8
[M-H]-	497.96409	187.0
[M+NH4]+	517.00519	191.1
[M+K]+	537.93453	196.0
[M+H-H2O]+	481.96863	177.3
[M+HCOO]-	543.96957	215.9
[M+CH3COO]-	557.98522	229.6
[M+Na-2H]-	519.94604	185.3
[M]+	498.97082	194.8
[M]-	498.97192	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.97865

189.5

[M+Na]+

521.96059

192.8

[M-H]-

497.96409

187.0

[M+NH4]+

517.00519

191.1

[M+K]+

537.93453

196.0

[M+H-H2O]+

481.96863

177.3

[M+HCOO]-

543.96957

215.9

[M+CH3COO]-

557.98522

229.6

[M+Na-2H]-

519.94604

185.3

[M]+

498.97082

194.8

[M]-

498.97192

194.8

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

Clmetdctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe