PubChemLite - L-alanine, n-[[[(2r,4r)-4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-1,3-dioxolan-2-yl]methoxy]phenoxyphosphinyl]-, methyl ester (C19H24N3O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H24N3O9P/c1-12-9-22(19(25)20-17(12)23)15-10-28-16(30-15)11-29-32(26,21-13(2)18(24)27-3)31-14-7-5-4-6-8-14/h4-9,13,15-16H,10-11H2,1-3H3,(H,21,26)(H,20,23,25)/t13-,15+,16+,32?/m0/s1

InChIKey

OXSLCZVHSUZGMW-DQKYEXSSSA-N

Compound name

methyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

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]+	470.13231	203.1
[M+Na]+	492.11425	206.5
[M-H]-	468.11775	209.3
[M+NH4]+	487.15885	205.8
[M+K]+	508.08819	208.5
[M+H-H2O]+	452.12229	191.0
[M+HCOO]-	514.12323	223.4
[M+CH3COO]-	528.13888	232.8
[M+Na-2H]-	490.09970	201.8
[M]+	469.12448	208.7
[M]-	469.12558	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.13231

203.1

[M+Na]+

492.11425

206.5

[M-H]-

468.11775

209.3

[M+NH4]+

487.15885

205.8

[M+K]+

508.08819

208.5

[M+H-H2O]+

452.12229

191.0

[M+HCOO]-

514.12323

223.4

[M+CH3COO]-

528.13888

232.8

[M+Na-2H]-

490.09970

201.8

[M]+

469.12448

208.7

[M]-

469.12558

208.7

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

L-alanine, 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