CID 56967381

Hydroxy evodiamine

Structural Information

Molecular Formula
C19H17N3O2
SMILES
CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=C(N3)C=CC(=C5)O
InChI
InChI=1S/C19H17N3O2/c1-21-16-5-3-2-4-13(16)19(24)22-9-8-12-14-10-11(23)6-7-15(14)20-17(12)18(21)22/h2-7,10,18,20,23H,8-9H2,1H3
InChIKey
XYSMNZWLVJYABK-UHFFFAOYSA-N
Compound name
7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

69
Patents

319.13208 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13936 176.9
[M+Na]+ 342.12130 192.4
[M+NH4]+ 337.16590 185.6
[M+K]+ 358.09524 185.9
[M-H]- 318.12480 179.2
[M+Na-2H]- 340.10675 179.7
[M]+ 319.13153 179.8
[M]- 319.13263 179.8
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

patents stripe