CID 11012859

Retrofractamide a

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)CNC(=O)/C=C/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C20H25NO3/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/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+
InChIKey
BPSWISYORIWKCT-FCGWLDPVSA-N
Compound name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

90
Patents

327.18344 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 185.6
[M+Na]+ 350.17266 189.5
[M-H]- 326.17616 189.8
[M+NH4]+ 345.21726 199.3
[M+K]+ 366.14660 186.3
[M+H-H2O]+ 310.18070 178.6
[M+HCOO]- 372.18164 204.1
[M+CH3COO]- 386.19729 210.4
[M+Na-2H]- 348.15811 186.4
[M]+ 327.18289 188.1
[M]- 327.18399 188.1
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