CID 14162526

Brachyamide b

Structural Information

Molecular Formula
C20H25NO3
SMILES
C1CCN(C1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+
InChIKey
BYKNKNBUHGFXQF-NXZHAISVSA-N
Compound name
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

53
Patents

327.18344 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 181.7
[M+Na]+ 350.17266 190.9
[M+NH4]+ 345.21726 188.1
[M+K]+ 366.14660 187.7
[M-H]- 326.17616 185.6
[M+Na-2H]- 348.15811 183.0
[M]+ 327.18289 183.8
[M]- 327.18399 183.8
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