CID 235224

Aporheine

Structural Information

Molecular Formula
C18H17NO2
SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
InChI
InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
InChIKey
JCTYWRARKVGOBK-UHFFFAOYSA-N
Compound name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

285
Patents

279.12592 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 160.5
[M+Na]+ 302.11514 168.9
[M-H]- 278.11864 166.4
[M+NH4]+ 297.15974 178.5
[M+K]+ 318.08908 165.7
[M+H-H2O]+ 262.12318 152.5
[M+HCOO]- 324.12412 173.1
[M+CH3COO]- 338.13977 171.9
[M+Na-2H]- 300.10059 166.9
[M]+ 279.12537 161.1
[M]- 279.12647 161.1
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