PubChemLite - Schembl6721548 (C9H15IN3O13P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H15IN3O13P3/c10-5-2-13(9(15)12-7(5)11)8-6(14)1-4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6,8,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t4-,6+,8+/m0/s1

InChIKey

FLSLNHTUDOMNMZ-CVTKMRTPSA-N

Compound name

[[(2S,4R,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-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]+	593.89348	204.4
[M+Na]+	615.87542	208.6
[M-H]-	591.87892	201.4
[M+NH4]+	610.92002	204.3
[M+K]+	631.84936	203.2
[M+H-H2O]+	575.88346	191.2
[M+HCOO]-	637.88440	207.0
[M+CH3COO]-	651.90005	232.7
[M+Na-2H]-	613.86087	207.5
[M]+	592.88565	193.6
[M]-	592.88675	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.89348

204.4

[M+Na]+

615.87542

208.6

[M-H]-

591.87892

201.4

[M+NH4]+

610.92002

204.3

[M+K]+

631.84936

203.2

[M+H-H2O]+

575.88346

191.2

[M+HCOO]-

637.88440

207.0

[M+CH3COO]-

651.90005

232.7

[M+Na-2H]-

613.86087

207.5

[M]+

592.88565

193.6

[M]-

592.88675

193.6

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

Schembl6721548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe