CID 44479218

Grenadamide c

Structural Information

Molecular Formula
C21H35Cl2NO2
SMILES
CCC/C(=C\Cl)/CCCC(=O)NC(C)CC(C)C(=O)C(C)CC/C=C/Cl
InChI
InChI=1S/C21H35Cl2NO2/c1-5-9-19(15-23)11-8-12-20(25)24-18(4)14-17(3)21(26)16(2)10-6-7-13-22/h7,13,15-18H,5-6,8-12,14H2,1-4H3,(H,24,25)/b13-7+,19-15+
InChIKey
OEEXJHFQVSGEBK-KFPQZNHNSA-N
Compound name
(5E)-N-[(E)-10-chloro-4,6-dimethyl-5-oxodec-9-en-2-yl]-5-(chloromethylidene)octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

403.2045 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.21178 202.6
[M+Na]+ 426.19372 204.3
[M-H]- 402.19722 200.5
[M+NH4]+ 421.23832 214.6
[M+K]+ 442.16766 197.6
[M+H-H2O]+ 386.20176 198.0
[M+HCOO]- 448.20270 209.0
[M+CH3COO]- 462.21835 227.7
[M+Na-2H]- 424.17917 194.0
[M]+ 403.20395 208.0
[M]- 403.20505 208.0
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