CID 65752

Rutaecarpine

Structural Information

Molecular Formula
C18H13N3O
SMILES
C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4
InChI
InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
InChIKey
ACVGWSKVRYFWRP-UHFFFAOYSA-N
Compound name
3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

266
References

1319
Patents

287.10587 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.11315 164.4
[M+Na]+ 310.09509 176.4
[M-H]- 286.09859 167.2
[M+NH4]+ 305.13969 181.1
[M+K]+ 326.06903 167.9
[M+H-H2O]+ 270.10313 154.8
[M+HCOO]- 332.10407 180.3
[M+CH3COO]- 346.11972 175.5
[M+Na-2H]- 308.08054 172.8
[M]+ 287.10532 164.9
[M]- 287.10642 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.