PubChemLite - Alanine, n-[[[(2r,4r)-4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-1,3-dioxolan-2-yl]methoxy]phenoxyphosphinyl]-2-methyl-, methyl ester (C20H26N3O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26N3O9P/c1-13-10-23(19(26)21-17(13)24)15-11-29-16(31-15)12-30-33(27,22-20(2,3)18(25)28-4)32-14-8-6-5-7-9-14/h5-10,15-16H,11-12H2,1-4H3,(H,22,27)(H,21,24,26)/t15-,16-,33?/m1/s1

InChIKey

QXWMQDFSNGDUFI-NXPZBQOESA-N

Compound name

methyl 2-methyl-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]+	484.14794	207.7
[M+Na]+	506.12988	211.2
[M-H]-	482.13338	213.9
[M+NH4]+	501.17448	210.0
[M+K]+	522.10382	213.2
[M+H-H2O]+	466.13792	196.0
[M+HCOO]-	528.13886	226.9
[M+CH3COO]-	542.15451	235.2
[M+Na-2H]-	504.11533	208.8
[M]+	483.14011	213.6
[M]-	483.14121	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.14794

207.7

[M+Na]+

506.12988

211.2

[M-H]-

482.13338

213.9

[M+NH4]+

501.17448

210.0

[M+K]+

522.10382

213.2

[M+H-H2O]+

466.13792

196.0

[M+HCOO]-

528.13886

226.9

[M+CH3COO]-

542.15451

235.2

[M+Na-2H]-

504.11533

208.8

[M]+

483.14011

213.6

[M]-

483.14121

213.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe