PubChemLite - Methyl 2-({[(2z)-4-(6-oxohydropurin-9-yl)but-2-enyloxy]phenoxycarbonyl}amino)propanoate (C19H22N5O6P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC/C=C\CN1C=NC2=C1N=CNC2=O)OC3=CC=CC=C3

InChI

InChI=1S/C19H22N5O6P/c1-14(19(26)28-2)23-31(27,30-15-8-4-3-5-9-15)29-11-7-6-10-24-13-22-16-17(24)20-12-21-18(16)25/h3-9,12-14H,10-11H2,1-2H3,(H,23,27)(H,20,21,25)/b7-6-/t14-,31?/m0/s1

InChIKey

HGXRWQIKXWHVAU-XEBQBONASA-N

Compound name

methyl (2S)-2-[[[(Z)-4-(6-oxo-1H-purin-9-yl)but-2-enoxy]-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]+	448.13805	200.7
[M+Na]+	470.11999	205.5
[M-H]-	446.12349	201.0
[M+NH4]+	465.16459	205.4
[M+K]+	486.09393	202.5
[M+H-H2O]+	430.12803	187.5
[M+HCOO]-	492.12897	222.1
[M+CH3COO]-	506.14462	227.4
[M+Na-2H]-	468.10544	202.2
[M]+	447.13022	206.2
[M]-	447.13132	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13805

200.7

[M+Na]+

470.11999

205.5

[M-H]-

446.12349

201.0

[M+NH4]+

465.16459

205.4

[M+K]+

486.09393

202.5

[M+H-H2O]+

430.12803

187.5

[M+HCOO]-

492.12897

222.1

[M+CH3COO]-

506.14462

227.4

[M+Na-2H]-

468.10544

202.2

[M]+

447.13022

206.2

[M]-

447.13132

206.2

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

Methyl 2-({[(2z)-4-(6-oxohydropurin-9-yl)but-2-enyloxy]phenoxycarbonyl}amino)propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe