PubChemLite - Alanine, n-[[[(1r,2z)-2-[(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methylene]cyclopropyl]methoxy]phenoxyphosphinyl]-, methyl ester (C20H24N3O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24N3O7P/c1-13-10-23(20(26)21-18(13)24)11-15-9-16(15)12-29-31(27,22-14(2)19(25)28-3)30-17-7-5-4-6-8-17/h4-8,10-11,14,16H,9,12H2,1-3H3,(H,22,27)(H,21,24,26)/b15-11-/t14?,16-,31?/m0/s1

InChIKey

KGKFUIQFEGNZHX-QWRUJTPXSA-N

Compound name

methyl 2-[[[(1R,2Z)-2-[(5-methyl-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]+	450.14248	204.2
[M+Na]+	472.12442	210.8
[M-H]-	448.12792	209.4
[M+NH4]+	467.16902	205.1
[M+K]+	488.09836	206.0
[M+H-H2O]+	432.13246	192.6
[M+HCOO]-	494.13340	226.9
[M+CH3COO]-	508.14905	231.5
[M+Na-2H]-	470.10987	202.4
[M]+	449.13465	211.3
[M]-	449.13575	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.14248

204.2

[M+Na]+

472.12442

210.8

[M-H]-

448.12792

209.4

[M+NH4]+

467.16902

205.1

[M+K]+

488.09836

206.0

[M+H-H2O]+

432.13246

192.6

[M+HCOO]-

494.13340

226.9

[M+CH3COO]-

508.14905

231.5

[M+Na-2H]-

470.10987

202.4

[M]+

449.13465

211.3

[M]-

449.13575

211.3

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe