PubChemLite - Hypoxallene phosphamidate (C19H21N5O6P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OCC=C/C=[N+]/1\C=NC2=C1N=CNC2=O)OC3=CC=CC=C3

InChI

InChI=1S/C19H20N5O6P/c1-14(19(26)28-2)23-31(27,30-15-8-4-3-5-9-15)29-11-7-6-10-24-13-22-16-17(24)20-12-21-18(16)25/h3-10,12-14H,11H2,1-2H3,(H-,20,21,23,25,27)/p+1/b7-6?,24-10+/t14-,31?/m0/s1

InChIKey

YEAYBWJZDJCXOH-HMMWDAEXSA-O

Compound name

methyl (2S)-2-[[[(4Z)-4-(6-oxo-1H-purin-9-ium-9-ylidene)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]+	447.13024	200.8
[M+Na]+	469.11218	204.6
[M-H]-	445.11568	201.1
[M+NH4]+	464.15678	205.2
[M+K]+	485.08612	195.6
[M+H-H2O]+	429.12022	190.4
[M+HCOO]-	491.12116	220.6
[M+CH3COO]-	505.13681	218.3
[M+Na-2H]-	467.09763	205.0
[M]+	446.12241	202.6
[M]-	446.12351	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13024

200.8

[M+Na]+

469.11218

204.6

[M-H]-

445.11568

201.1

[M+NH4]+

464.15678

205.2

[M+K]+

485.08612

195.6

[M+H-H2O]+

429.12022

190.4

[M+HCOO]-

491.12116

220.6

[M+CH3COO]-

505.13681

218.3

[M+Na-2H]-

467.09763

205.0

[M]+

446.12241

202.6

[M]-

446.12351

202.6

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

Hypoxallene phosphamidate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe