CID 71527444

Myriberine a

Structural Information

Molecular Formula
C18H26N2O
SMILES
C1CCN2C[C@@H]3CCC[C@@H]4[C@H]3N([C@@H]2C1)C5=CC(=O)C[C@@H]5C4
InChI
InChI=1S/C18H26N2O/c21-15-9-14-8-12-4-3-5-13-11-19-7-2-1-6-17(19)20(18(12)13)16(14)10-15/h10,12-14,17-18H,1-9,11H2/t12-,13-,14-,17+,18+/m0/s1
InChIKey
AVUOIHDZVXMQNT-LGEZUQEUSA-N
Compound name
(6S,8S,12S,19R,20R)-1,14-diazapentacyclo[10.7.1.02,6.08,20.014,19]icos-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

286.2045 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.21178 168.5
[M+Na]+ 309.19372 171.4
[M-H]- 285.19722 169.2
[M+NH4]+ 304.23832 186.6
[M+K]+ 325.16766 165.5
[M+H-H2O]+ 269.20176 158.9
[M+HCOO]- 331.20270 174.1
[M+CH3COO]- 345.21835 175.9
[M+Na-2H]- 307.17917 168.3
[M]+ 286.20395 158.8
[M]- 286.20505 158.8
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