CID 454228

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

Structural Information

Molecular Formula
C14H15NO6
SMILES
C1[C@H]2[C@H]([C@H]([C@@H](C1O)O)O)C3=CC4=C(C=C3C(=O)N2)OCO4
InChI
InChI=1S/C14H15NO6/c16-8-3-7-11(13(18)12(8)17)5-1-9-10(21-4-20-9)2-6(5)14(19)15-7/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8?,11+,12+,13+/m0/s1
InChIKey
HCSZCBCMALXZNJ-OJCQTPOQSA-N
Compound name
(1R,2R,4aS,11bR)-1,2,3-trihydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.08994 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09722 161.5
[M+Na]+ 316.07916 169.1
[M-H]- 292.08266 162.5
[M+NH4]+ 311.12376 175.3
[M+K]+ 332.05310 166.4
[M+H-H2O]+ 276.08720 156.3
[M+HCOO]- 338.08814 169.0
[M+CH3COO]- 352.10379 171.1
[M+Na-2H]- 314.06461 164.5
[M]+ 293.08939 158.4
[M]- 293.09049 158.4
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.