CID 25255091

Retrofractamide c

Structural Information

Molecular Formula
C20H27NO3
SMILES
CC(C)CNC(=O)/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+
InChIKey
PAXQNYHJDFKFEU-FIFLTTCUSA-N
Compound name
(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

329.1991 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.206376 186.7
[M+Na]+ 352.188318 190.2
[M-H]- 328.191824 190.8
[M+NH4]+ 347.232923 200.3
[M+K]+ 368.162258 187.6
[M+H-H2O]+ 312.196360 179.5
[M+HCOO]- 374.197301 204.9
[M+CH3COO]- 388.212951 211.8
[M+Na-2H]- 350.173766 187.4
[M]+ 329.19855142 190.0
[M]- 329.19964858 190.0
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