CID 5283428

Chembl122884

Structural Information

Molecular Formula
C27H47NO
SMILES
CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC
InChI
InChI=1S/C27H47NO/c1-5-7-8-20-23-27(3,4)24-21-18-16-14-12-10-9-11-13-15-17-19-22-26(29)28-25-6-2/h9-10,13-16,21,24H,5-8,11-12,17-20,22-23,25H2,1-4H3,(H,28,29)/b10-9-,15-13-,16-14-,24-21-
InChIKey
IRYRMYBLFNDWKY-GWEUNTIUSA-N
Compound name
(5Z,8Z,11Z,14Z)-16,16-dimethyl-N-propyldocosa-5,8,11,14-tetraenamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

401.36575 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.37303 213.5
[M+Na]+ 424.35497 213.3
[M-H]- 400.35847 210.5
[M+NH4]+ 419.39957 217.5
[M+K]+ 440.32891 205.9
[M+H-H2O]+ 384.36301 206.0
[M+HCOO]- 446.36395 230.4
[M+CH3COO]- 460.37960 230.6
[M+Na-2H]- 422.34042 209.5
[M]+ 401.36520 218.4
[M]- 401.36630 218.4
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