CID 69523059

Isodomesticine

Structural Information

Molecular Formula
C19H19NO4
SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)O
InChI
InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3
InChIKey
OGJUMNZGTZWIBO-UHFFFAOYSA-N
Compound name
19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-18-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

325.1314 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13868 174.8
[M+Na]+ 348.12062 189.2
[M+NH4]+ 343.16522 184.3
[M+K]+ 364.09456 184.1
[M-H]- 324.12412 180.2
[M+Na-2H]- 346.10607 175.1
[M]+ 325.13085 178.5
[M]- 325.13195 178.5
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