PubChemLite - Alanine, n-[[[(1r,2z)-2-[(5-amino-3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)methylene]cyclopropyl]methoxy]phenoxyphosphinyl]-, methyl ester (C19H23N4O7P)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC)NP(=O)(OC[C@@H]\1C/C1=C/N2C=C(C(=O)NC2=O)N)OC3=CC=CC=C3

InChI

InChI=1S/C19H23N4O7P/c1-12(18(25)28-2)22-31(27,30-15-6-4-3-5-7-15)29-11-14-8-13(14)9-23-10-16(20)17(24)21-19(23)26/h3-7,9-10,12,14H,8,11,20H2,1-2H3,(H,22,27)(H,21,24,26)/b13-9-/t12?,14-,31?/m0/s1

InChIKey

ONJRLBXDTBSTHA-MVYZVYMYSA-N

Compound name

methyl 2-[[[(1R,2Z)-2-[(5-amino-2,4-dioxopyrimidin-1-yl)methylidene]cyclopropyl]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]+	451.13771	201.7
[M+Na]+	473.11965	207.9
[M-H]-	449.12315	206.6
[M+NH4]+	468.16425	202.0
[M+K]+	489.09359	203.0
[M+H-H2O]+	433.12769	190.3
[M+HCOO]-	495.12863	225.2
[M+CH3COO]-	509.14428	233.7
[M+Na-2H]-	471.10510	200.3
[M]+	450.12988	206.9
[M]-	450.13098	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13771

201.7

[M+Na]+

473.11965

207.9

[M-H]-

449.12315

206.6

[M+NH4]+

468.16425

202.0

[M+K]+

489.09359

203.0

[M+H-H2O]+

433.12769

190.3

[M+HCOO]-

495.12863

225.2

[M+CH3COO]-

509.14428

233.7

[M+Na-2H]-

471.10510

200.3

[M]+

450.12988

206.9

[M]-

450.13098

206.9

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

Alanine, n-[[[(1r,2z)-2-[(5-amino-3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)methylene]cyclopropyl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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