PubChemLite - Isodda-5'-(phenyl methoxyalaninylphosphate) (C20H25N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(C[C@H]1C[C@H](CO1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4

InChI

InChI=1S/C20H25N6O5P/c1-13(20(27)29-2)25-32(28,31-15-6-4-3-5-7-15)10-16-8-14(9-30-16)26-12-24-17-18(21)22-11-23-19(17)26/h3-7,11-14,16H,8-10H2,1-2H3,(H,25,28)(H2,21,22,23)/t13-,14+,16+,32?/m0/s1

InChIKey

YMRMKLQLNAMXSI-PGAYIGTMSA-N

Compound name

methyl (2S)-2-[[[(2R,4R)-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl-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]+	461.16968	202.5
[M+Na]+	483.15162	205.7
[M-H]-	459.15512	207.8
[M+NH4]+	478.19622	207.1
[M+K]+	499.12556	205.1
[M+H-H2O]+	443.15966	189.6
[M+HCOO]-	505.16060	223.2
[M+CH3COO]-	519.17625	235.6
[M+Na-2H]-	481.13707	200.8
[M]+	460.16185	205.0
[M]-	460.16295	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.16968

202.5

[M+Na]+

483.15162

205.7

[M-H]-

459.15512

207.8

[M+NH4]+

478.19622

207.1

[M+K]+

499.12556

205.1

[M+H-H2O]+

443.15966

189.6

[M+HCOO]-

505.16060

223.2

[M+CH3COO]-

519.17625

235.6

[M+Na-2H]-

481.13707

200.8

[M]+

460.16185

205.0

[M]-

460.16295

205.0

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

Isodda-5'-(phenyl methoxyalaninylphosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe