PubChemLite - 117627-25-5 (C11H14IN2O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H14IN2O9P/c12-5-2-14(11(19)13-10(5)18)8-1-6(15)7(23-8)3-22-24(20,21)4-9(16)17/h2,6-8,15H,1,3-4H2,(H,16,17)(H,20,21)(H,13,18,19)/t6-,7+,8+/m0/s1

InChIKey

NBHFRTZFBKILBJ-XLPZGREQSA-N

Compound name

2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]acetic acid

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]+	476.95543	190.0
[M+Na]+	498.93737	189.1
[M-H]-	474.94087	182.4
[M+NH4]+	493.98197	192.9
[M+K]+	514.91131	194.3
[M+H-H2O]+	458.94541	177.3
[M+HCOO]-	520.94635	202.7
[M+CH3COO]-	534.96200	211.7
[M+Na-2H]-	496.92282	176.1
[M]+	475.94760	188.8
[M]-	475.94870	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.95543

190.0

[M+Na]+

498.93737

189.1

[M-H]-

474.94087

182.4

[M+NH4]+

493.98197

192.9

[M+K]+

514.91131

194.3

[M+H-H2O]+

458.94541

177.3

[M+HCOO]-

520.94635

202.7

[M+CH3COO]-

534.96200

211.7

[M+Na-2H]-

496.92282

176.1

[M]+

475.94760

188.8

[M]-

475.94870

188.8

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

117627-25-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe