CID 176522756

Hypoxallene phosphamidate

Structural Information

Molecular Formula
C19H20N5O6P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OCC=C=CN1C=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/h3-5,7-10,12-14H,11H2,1-2H3,(H,23,27)(H,20,21,25)/t6?,14-,31?/m0/s1
InChIKey
QKKZHFYFOSZJAV-CTGJNOLHSA-N
Compound name
methyl (2S)-2-[[4-(6-oxo-1H-purin-9-yl)buta-2,3-dienoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.1151 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12238 200.1
[M+Na]+ 468.10432 205.3
[M-H]- 444.10782 200.5
[M+NH4]+ 463.14892 205.0
[M+K]+ 484.07826 201.7
[M+H-H2O]+ 428.11236 187.1
[M+HCOO]- 490.11330 221.7
[M+CH3COO]- 504.12895 226.0
[M+Na-2H]- 466.08977 201.6
[M]+ 445.11455 204.9
[M]- 445.11565 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.