CID 44479217

Grenadamide b

Structural Information

Molecular Formula
C21H36ClNO2
SMILES
CCC/C(=C\Cl)/CCCC(=O)NC(C)CC(C)C(=O)C(C)CCC=C
InChI
InChI=1S/C21H36ClNO2/c1-6-8-11-16(3)21(25)17(4)14-18(5)23-20(24)13-9-12-19(15-22)10-7-2/h6,15-18H,1,7-14H2,2-5H3,(H,23,24)/b19-15+
InChIKey
MTSIKQYOKFAJKC-XDJHFCHBSA-N
Compound name
(5E)-5-(chloromethylidene)-N-(4,6-dimethyl-5-oxodec-9-en-2-yl)octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

369.24347 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.25075 198.3
[M+Na]+ 392.23269 199.4
[M-H]- 368.23619 196.5
[M+NH4]+ 387.27729 211.0
[M+K]+ 408.20663 194.5
[M+H-H2O]+ 352.24073 192.6
[M+HCOO]- 414.24167 209.3
[M+CH3COO]- 428.25732 224.6
[M+Na-2H]- 390.21814 190.1
[M]+ 369.24292 202.7
[M]- 369.24402 202.7
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