CID 78411088

N-acetylbongaridine

Structural Information

Molecular Formula
C19H17NO3
SMILES
CC(=O)N1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
InChI
InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3
InChIKey
XVIHBNVDAPQBRH-UHFFFAOYSA-N
Compound name
1-(3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

307.12085 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12813 167.9
[M+Na]+ 330.11007 175.5
[M-H]- 306.11357 173.6
[M+NH4]+ 325.15467 184.5
[M+K]+ 346.08401 172.7
[M+H-H2O]+ 290.11811 159.9
[M+HCOO]- 352.11905 179.4
[M+CH3COO]- 366.13470 178.5
[M+Na-2H]- 328.09552 172.7
[M]+ 307.12030 168.8
[M]- 307.12140 168.8
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