PubChemLite - L-alanine, n-[(2-allylphenoxy)[[(2r,4r)-4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-1,3-dioxolan-2-yl]methoxy]phosphinyl]-, methyl ester (C22H28N3O9P)

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=C3CC=C

InChI

InChI=1S/C22H28N3O9P/c1-5-8-16-9-6-7-10-17(16)34-35(29,24-15(3)21(27)30-4)32-13-19-31-12-18(33-19)25-11-14(2)20(26)23-22(25)28/h5-7,9-11,15,18-19H,1,8,12-13H2,2-4H3,(H,24,29)(H,23,26,28)/t15-,18+,19+,35?/m0/s1

InChIKey

HOMZYBOILFJIRN-YXTZWBJDSA-N

Compound name

methyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(2-prop-2-enylphenoxy)phosphoryl]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]+	510.16358	216.1
[M+Na]+	532.14552	219.3
[M-H]-	508.14902	222.1
[M+NH4]+	527.19012	217.3
[M+K]+	548.11946	220.2
[M+H-H2O]+	492.15356	203.8
[M+HCOO]-	554.15450	235.4
[M+CH3COO]-	568.17015	242.2
[M+Na-2H]-	530.13097	212.7
[M]+	509.15575	222.4
[M]-	509.15685	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.16358

216.1

[M+Na]+

532.14552

219.3

[M-H]-

508.14902

222.1

[M+NH4]+

527.19012

217.3

[M+K]+

548.11946

220.2

[M+H-H2O]+

492.15356

203.8

[M+HCOO]-

554.15450

235.4

[M+CH3COO]-

568.17015

242.2

[M+Na-2H]-

530.13097

212.7

[M]+

509.15575

222.4

[M]-

509.15685

222.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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