CID 131751424

Retrofractamide d

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC(C)CNC(=O)/C=C/C=C/CCC/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+
InChIKey
QVKVGYVXAAXMSX-HJHGIKLDSA-N
Compound name
(2E,4E,9E)-10-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 190.3
[M+Na]+ 364.188318 193.7
[M-H]- 340.191824 194.3
[M+NH4]+ 359.232923 203.4
[M+K]+ 380.162258 190.3
[M+H-H2O]+ 324.196360 183.1
[M+HCOO]- 386.197301 208.4
[M+CH3COO]- 400.212951 213.4
[M+Na-2H]- 362.173766 190.5
[M]+ 341.19855142 193.2
[M]- 341.19964858 193.2
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

No patent data available for this compound.