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
2
Annotation Hits

262
References

1070
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

literature stripe

Patent stripe

patents stripe