PubChemLite - Glycine, n-[[[(2r,4r)-4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-1,3-dioxolan-2-yl]methoxy]phenoxyphosphinyl]-, methyl ester (C18H22N3O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(NCC(=O)OC)OC3=CC=CC=C3

InChI

InChI=1S/C18H22N3O9P/c1-12-9-21(18(24)20-17(12)23)14-10-27-16(29-14)11-28-31(25,19-8-15(22)26-2)30-13-6-4-3-5-7-13/h3-7,9,14,16H,8,10-11H2,1-2H3,(H,19,25)(H,20,23,24)/t14-,16-,31?/m1/s1

InChIKey

UAQXHGIBWFFWHB-GNVQOZFUSA-N

Compound name

methyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]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]+	456.11666	198.9
[M+Na]+	478.09860	203.0
[M-H]-	454.10210	205.1
[M+NH4]+	473.14320	202.2
[M+K]+	494.07254	204.5
[M+H-H2O]+	438.10664	186.6
[M+HCOO]-	500.10758	220.4
[M+CH3COO]-	514.12323	228.9
[M+Na-2H]-	476.08405	199.0
[M]+	455.10883	204.7
[M]-	455.10993	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.11666

198.9

[M+Na]+

478.09860

203.0

[M-H]-

454.10210

205.1

[M+NH4]+

473.14320

202.2

[M+K]+

494.07254

204.5

[M+H-H2O]+

438.10664

186.6

[M+HCOO]-

500.10758

220.4

[M+CH3COO]-

514.12323

228.9

[M+Na-2H]-

476.08405

199.0

[M]+

455.10883

204.7

[M]-

455.10993

204.7

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

Glycine, n-[[[(2r,4r)-4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-1,3-dioxolan-2-yl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe