PubChemLite - Alanine, n-[[[[(1s,2z)-2-[(6-amino-1,2-dihydro-2-oxo-9h-purin-9-yl)methylene]cyclopropyl]methoxy]phenoxyphosphino]oxy]-, methyl ester (C20H23N6O6P)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC)NOP(OC[C@H]\1C/C1=C/N2C=NC3=C(NC(=O)N=C32)N)OC4=CC=CC=C4

InChI

InChI=1S/C20H23N6O6P/c1-12(19(27)29-2)25-32-33(31-15-6-4-3-5-7-15)30-10-14-8-13(14)9-26-11-22-16-17(21)23-20(28)24-18(16)26/h3-7,9,11-12,14,25H,8,10H2,1-2H3,(H3,21,23,24,28)/b13-9-/t12?,14-,33?/m1/s1

InChIKey

CWZLJLCNLBGSGN-RAVRUZLRSA-N

Compound name

methyl 2-[[[(1S,2Z)-2-[(6-amino-2-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphanyl]oxyamino]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]+	475.14894	209.1
[M+Na]+	497.13088	215.3
[M-H]-	473.13438	212.8
[M+NH4]+	492.17548	208.3
[M+K]+	513.10482	209.5
[M+H-H2O]+	457.13892	197.2
[M+HCOO]-	519.13986	231.4
[M+CH3COO]-	533.15551	238.5
[M+Na-2H]-	495.11633	206.3
[M]+	474.14111	215.7
[M]-	474.14221	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.14894

209.1

[M+Na]+

497.13088

215.3

[M-H]-

473.13438

212.8

[M+NH4]+

492.17548

208.3

[M+K]+

513.10482

209.5

[M+H-H2O]+

457.13892

197.2

[M+HCOO]-

519.13986

231.4

[M+CH3COO]-

533.15551

238.5

[M+Na-2H]-

495.11633

206.3

[M]+

474.14111

215.7

[M]-

474.14221

215.7

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

Alanine, n-[[[[(1s,2z)-2-[(6-amino-1,2-dihydro-2-oxo-9h-purin-9-yl)methylene]cyclopropyl]methoxy]phenoxyphosphino]oxy]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe