PubChemLite - 3731-55-3 (C9H14IN2O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H14IN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

InChIKey

ZWDWDTXYXXJLJB-RRKCRQDMSA-N

Compound name

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] 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]+	594.87752	201.1
[M+Na]+	616.85946	205.1
[M-H]-	592.86296	198.4
[M+NH4]+	611.90406	216.3
[M+K]+	632.83340	198.8
[M+H-H2O]+	576.86750	188.1
[M+HCOO]-	638.86844	239.8
[M+CH3COO]-	652.88409	227.6
[M+Na-2H]-	614.84491	202.3
[M]+	593.86969	188.0
[M]-	593.87079	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.87752

201.1

[M+Na]+

616.85946

205.1

[M-H]-

592.86296

198.4

[M+NH4]+

611.90406

216.3

[M+K]+

632.83340

198.8

[M+H-H2O]+

576.86750

188.1

[M+HCOO]-

638.86844

239.8

[M+CH3COO]-

652.88409

227.6

[M+Na-2H]-

614.84491

202.3

[M]+

593.86969

188.0

[M]-

593.87079

188.0

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

3731-55-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe