CID 442088

Evodiamine

Structural Information

Molecular Formula
C19H17N3O
SMILES
CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
InChI
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
InChIKey
TXDUTHBFYKGSAH-SFHVURJKSA-N
Compound name
(1S)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

388
References

884
Patents

303.13718 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.144456 171.6
[M+Na]+ 326.126398 182.0
[M-H]- 302.129904 173.7
[M+NH4]+ 321.171003 187.8
[M+K]+ 342.100338 173.7
[M+H-H2O]+ 286.134440 161.9
[M+HCOO]- 348.135381 184.2
[M+CH3COO]- 362.151031 181.5
[M+Na-2H]- 324.111846 176.6
[M]+ 303.13663142 169.9
[M]- 303.13772858 169.9
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