CID 10087944

Bromo(dihydroxy)[?]one

Structural Information

Molecular Formula
C10H9BrN4O4
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C=C(C3=O)Br)N=NN41)O)O
InChI
InChI=1S/C10H9BrN4O4/c11-3-1-4-8-14(13-12-4)2-5-6(16)7(17)10(19-5)15(8)9(3)18/h1,5-7,10,16-17H,2H2/t5-,6-,7-,10-/m1/s1
InChIKey
RTPNPSVNGSSPMQ-DAGMQNCNSA-N
Compound name
(9R,10R,11S,12R)-6-bromo-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.9807 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.98798 161.2
[M+Na]+ 350.96992 176.1
[M-H]- 326.97342 165.2
[M+NH4]+ 346.01452 178.6
[M+K]+ 366.94386 169.0
[M+H-H2O]+ 310.97796 160.8
[M+HCOO]- 372.97890 173.4
[M+CH3COO]- 386.99455 174.3
[M+Na-2H]- 348.95537 166.9
[M]+ 327.98015 180.8
[M]- 327.98125 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.