CID 454233

7-deoxyisonarciclasine

Structural Information

Molecular Formula
C14H13NO6
SMILES
C1[C@@H]([C@H]([C@H](C2=C1C3=CC4=C(C=C3C(=O)N2)OCO4)O)O)O
InChI
InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h2-3,8,12-13,16-18H,1,4H2,(H,15,19)/t8-,12+,13-/m0/s1
InChIKey
WUIRXRZETQZVRK-CKLFPEKLSA-N
Compound name
(2S,3R,4S)-2,3,4-trihydroxy-2,3,4,5-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

291.07428 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08156 159.6
[M+Na]+ 314.06350 169.2
[M-H]- 290.06700 161.5
[M+NH4]+ 309.10810 173.7
[M+K]+ 330.03744 166.3
[M+H-H2O]+ 274.07154 154.2
[M+HCOO]- 336.07248 170.0
[M+CH3COO]- 350.08813 170.3
[M+Na-2H]- 312.04895 164.4
[M]+ 291.07373 159.3
[M]- 291.07483 159.3
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.