PubChemLite - Methyl 2-{[({2-[(6-aminopurin-9-yl)methylene]cyclopropyl}methoxy)phenoxycarbonyl]amino}propanoate (C20H23N6O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23N6O5P/c1-13(20(27)29-2)25-32(28,31-16-6-4-3-5-7-16)30-10-15-8-14(15)9-26-12-24-17-18(21)22-11-23-19(17)26/h3-7,9,11-13,15H,8,10H2,1-2H3,(H,25,28)(H2,21,22,23)/b14-9-/t13-,15?,32?/m0/s1

InChIKey

PZIVWEXKLFIBPR-MSDGDKNGSA-N

Compound name

methyl (2S)-2-[[[(2Z)-2-[(6-aminopurin-9-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]+	459.15404	210.7
[M+Na]+	481.13598	217.3
[M-H]-	457.13948	215.3
[M+NH4]+	476.18058	211.1
[M+K]+	497.10992	211.7
[M+H-H2O]+	441.14402	198.6
[M+HCOO]-	503.14496	233.5
[M+CH3COO]-	517.16061	236.5
[M+Na-2H]-	479.12143	210.5
[M]+	458.14621	217.1
[M]-	458.14731	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15404

210.7

[M+Na]+

481.13598

217.3

[M-H]-

457.13948

215.3

[M+NH4]+

476.18058

211.1

[M+K]+

497.10992

211.7

[M+H-H2O]+

441.14402

198.6

[M+HCOO]-

503.14496

233.5

[M+CH3COO]-

517.16061

236.5

[M+Na-2H]-

479.12143

210.5

[M]+

458.14621

217.1

[M]-

458.14731

217.1

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

Methyl 2-{[({2-[(6-aminopurin-9-yl)methylene]cyclopropyl}methoxy)phenoxycarbonyl]amino}propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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