PubChemLite - L-alanine, n-[[[(2s,5r)-5-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester (C19H22N3O8P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=CC(=O)NC2=O)OC3=CC=CC=C3

InChI

InChI=1S/C19H22N3O8P/c1-13(18(24)27-2)21-31(26,30-14-6-4-3-5-7-14)28-12-15-8-9-17(29-15)22-11-10-16(23)20-19(22)25/h3-11,13,15,17H,12H2,1-2H3,(H,21,26)(H,20,23,25)/t13-,15-,17+,31?/m0/s1

InChIKey

WDXIVHDNDMSFGY-DQISBKHPSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-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]+	452.12172	197.7
[M+Na]+	474.10366	201.3
[M-H]-	450.10716	203.2
[M+NH4]+	469.14826	202.3
[M+K]+	490.07760	201.5
[M+H-H2O]+	434.11170	185.2
[M+HCOO]-	496.11264	220.2
[M+CH3COO]-	510.12829	228.0
[M+Na-2H]-	472.08911	197.1
[M]+	451.11389	202.2
[M]-	451.11499	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12172

197.7

[M+Na]+

474.10366

201.3

[M-H]-

450.10716

203.2

[M+NH4]+

469.14826

202.3

[M+K]+

490.07760

201.5

[M+H-H2O]+

434.11170

185.2

[M+HCOO]-

496.11264

220.2

[M+CH3COO]-

510.12829

228.0

[M+Na-2H]-

472.08911

197.1

[M]+

451.11389

202.2

[M]-

451.11499

202.2

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

L-alanine, n-[[[(2s,5r)-5-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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