CID 16727472

1-[(3ar,8as)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-amino-pyrimidin-2-one

Structural Information

Molecular Formula
C16H18N3O6P
SMILES
C1[C@@H]2COP(=O)(OC[C@H]2OC1N3C=CC(=NC3=O)N)OC4=CC=CC=C4
InChI
InChI=1S/C16H18N3O6P/c17-14-6-7-19(16(20)18-14)15-8-11-9-22-26(21,23-10-13(11)24-15)25-12-4-2-1-3-5-12/h1-7,11,13,15H,8-10H2,(H2,17,18,20)/t11-,13-,15?,26?/m1/s1
InChIKey
GDLMWLBTQVPEEK-QKKOOYGGSA-N
Compound name
1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-aminopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.09332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10060 185.4
[M+Na]+ 402.08254 191.2
[M-H]- 378.08604 194.6
[M+NH4]+ 397.12714 193.7
[M+K]+ 418.05648 195.5
[M+H-H2O]+ 362.09058 173.3
[M+HCOO]- 424.09152 205.3
[M+CH3COO]- 438.10717 194.7
[M+Na-2H]- 400.06799 185.7
[M]+ 379.09277 183.6
[M]- 379.09387 183.6
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.