CID 5479394

Isonarciclasine

Structural Information

Molecular Formula
C14H13NO7
SMILES
C1[C@@H]([C@H]([C@H](C2=C1C3=CC4=C(C(=C3C(=O)N2)O)OCO4)O)O)O
InChI
InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,6,10,12,16-19H,1,3H2,(H,15,20)/t6-,10+,12-/m0/s1
InChIKey
JIMDZZQKKBUKLO-QDWQASTRSA-N
Compound name
(2S,3R,4S)-2,3,4,7-tetrahydroxy-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

5
Patents

307.0692 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.07648 163.2
[M+Na]+ 330.05842 172.9
[M-H]- 306.06192 164.2
[M+NH4]+ 325.10302 176.1
[M+K]+ 346.03236 170.2
[M+H-H2O]+ 290.06646 158.1
[M+HCOO]- 352.06740 172.2
[M+CH3COO]- 366.08305 173.3
[M+Na-2H]- 328.04387 167.2
[M]+ 307.06865 163.2
[M]- 307.06975 163.2
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

patents stripe