CID 637395

3-hydroxyrutaecarpine

Structural Information

Molecular Formula
C18H13N3O2
SMILES
C1CN2C(=NC3=C(C2=O)C=C(C=C3)O)C4=C1C5=CC=CC=C5N4
InChI
InChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)18(23)21-8-7-12-11-3-1-2-4-14(11)19-16(12)17(21)20-15/h1-6,9,19,22H,7-8H2
InChIKey
NDJIQTYBQIKAGG-UHFFFAOYSA-N
Compound name
17-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.10077 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10805 170.3
[M+Na]+ 326.08999 187.5
[M+NH4]+ 321.13459 179.3
[M+K]+ 342.06393 180.6
[M-H]- 302.09349 173.0
[M+Na-2H]- 324.07544 175.4
[M]+ 303.10022 173.7
[M]- 303.10132 173.7
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.