PubChemLite - 115365-20-3 (C14H20IN2O9P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CP(=O)(OC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O

InChI

InChI=1S/C14H20IN2O9P/c1-3-24-12(19)7-27(22,23-2)25-6-10-9(18)4-11(26-10)17-5-8(15)13(20)16-14(17)21/h5,9-11,18H,3-4,6-7H2,1-2H3,(H,16,20,21)/t9-,10+,11+,27?/m0/s1

InChIKey

KUCSIDGYUDXJEL-AGOMJZFLSA-N

Compound name

ethyl 2-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]acetate

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]+	519.00238	200.3
[M+Na]+	540.98432	199.2
[M-H]-	516.98782	194.8
[M+NH4]+	536.02892	203.1
[M+K]+	556.95826	205.2
[M+H-H2O]+	500.99236	186.8
[M+HCOO]-	562.99330	215.0
[M+CH3COO]-	577.00895	223.1
[M+Na-2H]-	538.96977	186.2
[M]+	517.99455	203.5
[M]-	517.99565	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.00238

200.3

[M+Na]+

540.98432

199.2

[M-H]-

516.98782

194.8

[M+NH4]+

536.02892

203.1

[M+K]+

556.95826

205.2

[M+H-H2O]+

500.99236

186.8

[M+HCOO]-

562.99330

215.0

[M+CH3COO]-

577.00895

223.1

[M+Na-2H]-

538.96977

186.2

[M]+

517.99455

203.5

[M]-

517.99565

203.5

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

115365-20-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe