PubChemLite - Acetylenic phosphamidate (C19H21N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OCC#CCN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3

InChI

InChI=1S/C19H21N6O5P/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/h3-5,8-9,12-14H,10-11H2,1-2H3,(H,24,27)(H2,20,21,22)/t14-,31?/m0/s1

InChIKey

NKIUAOPFNKYBHF-BFGFWUSGSA-N

Compound name

methyl (2S)-2-[[4-(6-aminopurin-9-yl)but-2-ynoxy-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]+	445.13838	196.9
[M+Na]+	467.12032	202.5
[M-H]-	443.12382	194.2
[M+NH4]+	462.16492	200.2
[M+K]+	483.09426	198.7
[M+H-H2O]+	427.12836	176.9
[M+HCOO]-	489.12930	212.9
[M+CH3COO]-	503.14495	234.1
[M+Na-2H]-	465.10577	196.6
[M]+	444.13055	194.8
[M]-	444.13165	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.13838

196.9

[M+Na]+

467.12032

202.5

[M-H]-

443.12382

194.2

[M+NH4]+

462.16492

200.2

[M+K]+

483.09426

198.7

[M+H-H2O]+

427.12836

176.9

[M+HCOO]-

489.12930

212.9

[M+CH3COO]-

503.14495

234.1

[M+Na-2H]-

465.10577

196.6

[M]+

444.13055

194.8

[M]-

444.13165

194.8

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

Acetylenic phosphamidate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe