PubChemLite - Chembl424706 (C20H23N6O5P)

Structural Information

Molecular Formula

SMILES

COC(=O)CNP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4

InChI

InChI=1S/C20H23N6O5P/c1-29-17(27)10-25-32(28,31-16-5-3-2-4-6-16)30-11-14-7-8-15(9-14)26-13-24-18-19(21)22-12-23-20(18)26/h2-8,12-15H,9-11H2,1H3,(H,25,28)(H2,21,22,23)/t14-,15+,32?/m0/s1

InChIKey

DQXSNIBVDWFJFX-YCQPMXTGSA-N

Compound name

methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]acetate

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	198.8
[M+Na]+	481.13598	203.0
[M-H]-	457.13948	203.8
[M+NH4]+	476.18058	204.9
[M+K]+	497.10992	200.9
[M+H-H2O]+	441.14402	185.3
[M+HCOO]-	503.14496	222.8
[M+CH3COO]-	517.16061	233.9
[M+Na-2H]-	479.12143	199.1
[M]+	458.14621	202.6
[M]-	458.14731	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15404

198.8

[M+Na]+

481.13598

203.0

[M-H]-

457.13948

203.8

[M+NH4]+

476.18058

204.9

[M+K]+

497.10992

200.9

[M+H-H2O]+

441.14402

185.3

[M+HCOO]-

503.14496

222.8

[M+CH3COO]-

517.16061

233.9

[M+Na-2H]-

479.12143

199.1

[M]+

458.14621

202.6

[M]-

458.14731

202.6

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

Chembl424706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe