PubChemLite - Phosphodiester amidate (C19H23N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC/C=C\CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3

InChI

InChI=1S/C19H23N6O5P/c1-14(19(26)28-2)24-31(27,30-15-8-4-3-5-9-15)29-11-7-6-10-25-13-23-16-17(20)21-12-22-18(16)25/h3-9,12-14H,10-11H2,1-2H3,(H,24,27)(H2,20,21,22)/b7-6-/t14-,31?/m0/s1

InChIKey

XZMWWDJOKLNHNR-XEBQBONASA-N

Compound name

methyl (2S)-2-[[[(Z)-4-(6-aminopurin-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]+	447.15404	201.3
[M+Na]+	469.13598	205.7
[M-H]-	445.13948	202.5
[M+NH4]+	464.18058	206.4
[M+K]+	485.10992	203.1
[M+H-H2O]+	429.14402	187.8
[M+HCOO]-	491.14496	224.4
[M+CH3COO]-	505.16061	232.8
[M+Na-2H]-	467.12143	203.0
[M]+	446.14621	206.4
[M]-	446.14731	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15404

201.3

[M+Na]+

469.13598

205.7

[M-H]-

445.13948

202.5

[M+NH4]+

464.18058

206.4

[M+K]+

485.10992

203.1

[M+H-H2O]+

429.14402

187.8

[M+HCOO]-

491.14496

224.4

[M+CH3COO]-

505.16061

232.8

[M+Na-2H]-

467.12143

203.0

[M]+

446.14621

206.4

[M]-

446.14731

206.4

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

Phosphodiester amidate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe