CID 6480770

3,6-epoxy-2h-pyrimido[1,6-a][1,3]diazocine-8,10(9h)-dione, 1,3,4,5,6-pentahydro-4,5-dihydroxy-, (4s,5r)-

Structural Information

Molecular Formula
C9H11N3O5
SMILES
C1C2[C@H]([C@H](C(O2)N3C(=CC(=O)NC3=O)N1)O)O
InChI
InChI=1S/C9H11N3O5/c13-5-1-4-10-2-3-6(14)7(15)8(17-3)12(4)9(16)11-5/h1,3,6-8,10,14-15H,2H2,(H,11,13,16)/t3?,6-,7-,8?/m1/s1
InChIKey
NIGSWTDIOBXLQF-USLOQFGVSA-N
Compound name
(11S,12R)-11,12-dihydroxy-13-oxa-2,4,8-triazatricyclo[8.2.1.02,7]tridec-6-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.06987 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07715 149.0
[M+Na]+ 264.05909 158.3
[M-H]- 240.06259 147.4
[M+NH4]+ 259.10369 162.8
[M+K]+ 280.03303 158.5
[M+H-H2O]+ 224.06713 142.6
[M+HCOO]- 286.06807 159.8
[M+CH3COO]- 300.08372 159.2
[M+Na-2H]- 262.04454 153.6
[M]+ 241.06932 145.0
[M]- 241.07042 145.0
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.