CID 454230

(1r,2r,4as)-1,2-dihydroxy-2,4a,5,11b-tetrahydro-1h-[1,3]dioxolo[4,5-j]phenanthridin-6-one

Structural Information

Molecular Formula
C14H13NO5
SMILES
C1OC2=C(O1)C=C3C(=C2)C4[C@H](C=C[C@H]([C@@H]4O)O)NC3=O
InChI
InChI=1S/C14H13NO5/c16-9-2-1-8-12(13(9)17)6-3-10-11(20-5-19-10)4-7(6)14(18)15-8/h1-4,8-9,12-13,16-17H,5H2,(H,15,18)/t8-,9+,12?,13-/m0/s1
InChIKey
UJOSGFCSMQYABC-YKHHBYBVSA-N
Compound name
(1R,2R,4aS)-1,2-dihydroxy-2,4a,5,11b-tetrahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.07938 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 156.7
[M+Na]+ 298.06860 165.2
[M-H]- 274.07210 159.2
[M+NH4]+ 293.11320 171.9
[M+K]+ 314.04254 162.4
[M+H-H2O]+ 258.07664 151.1
[M+HCOO]- 320.07758 167.2
[M+CH3COO]- 334.09323 167.4
[M+Na-2H]- 296.05405 161.5
[M]+ 275.07883 154.8
[M]- 275.07993 154.8
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.