CID 11463182

Dtxsid301334510

Structural Information

Molecular Formula
C22H36ClNO2
SMILES
CCC/C=C/CCC(=O)NCC[C@@H](C)CC(=O)[C@H](C)CC/C=C/C=C/Cl
InChI
InChI=1S/C22H36ClNO2/c1-4-5-6-7-11-14-22(26)24-17-15-19(2)18-21(25)20(3)13-10-8-9-12-16-23/h6-9,12,16,19-20H,4-5,10-11,13-15,17-18H2,1-3H3,(H,24,26)/b7-6+,9-8+,16-12+/t19-,20-/m1/s1
InChIKey
TUUKQSSERLFGKD-RWFPHQFUSA-N
Compound name
(E)-N-[(3R,6R,9E,11E)-12-chloro-3,6-dimethyl-5-oxododeca-9,11-dienyl]oct-4-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.24347 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.25075 202.3
[M+Na]+ 404.23269 203.8
[M-H]- 380.23619 200.2
[M+NH4]+ 399.27729 214.8
[M+K]+ 420.20663 197.0
[M+H-H2O]+ 364.24073 196.2
[M+HCOO]- 426.24167 215.2
[M+CH3COO]- 440.25732 223.8
[M+Na-2H]- 402.21814 196.0
[M]+ 381.24292 207.4
[M]- 381.24402 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.