PubChemLite - 115365-21-4 (C16H24ClN2O9P)

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)CCCl)O

InChI

InChI=1S/C16H24ClN2O9P/c1-3-26-14(21)9-29(24,25-2)27-8-12-11(20)6-13(28-12)19-7-10(4-5-17)15(22)18-16(19)23/h7,11-13,20H,3-6,8-9H2,1-2H3,(H,18,22,23)/t11-,12+,13+,29?/m0/s1

InChIKey

CVKYOGQCDHAVQJ-OXHRZZMISA-N

Compound name

ethyl 2-[[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-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]+	455.09808	194.0
[M+Na]+	477.08002	200.3
[M-H]-	453.08352	195.5
[M+NH4]+	472.12462	200.6
[M+K]+	493.05396	199.1
[M+H-H2O]+	437.08806	184.7
[M+HCOO]-	499.08900	209.2
[M+CH3COO]-	513.10465	223.3
[M+Na-2H]-	475.06547	191.3
[M]+	454.09025	203.2
[M]-	454.09135	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.09808

194.0

[M+Na]+

477.08002

200.3

[M-H]-

453.08352

195.5

[M+NH4]+

472.12462

200.6

[M+K]+

493.05396

199.1

[M+H-H2O]+

437.08806

184.7

[M+HCOO]-

499.08900

209.2

[M+CH3COO]-

513.10465

223.3

[M+Na-2H]-

475.06547

191.3

[M]+

454.09025

203.2

[M]-

454.09135

203.2

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

115365-21-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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