CID 5702612

74713-58-9

Structural Information

Molecular Formula
C22H43NO3
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCC)O
InChI
InChI=1S/C22H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(25)20(19-24)23-22(26)17-4-2/h16,18,20-21,24-25H,3-15,17,19H2,1-2H3,(H,23,26)/b18-16+/t20-,21+/m0/s1
InChIKey
UCBLGIBMIAFISC-CQLAPORSSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

159
Patents

369.32428 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.33156 203.7
[M+Na]+ 392.31350 202.4
[M-H]- 368.31700 198.3
[M+NH4]+ 387.35810 214.2
[M+K]+ 408.28744 198.1
[M+H-H2O]+ 352.32154 196.2
[M+HCOO]- 414.32248 218.3
[M+CH3COO]- 428.33813 220.2
[M+Na-2H]- 390.29895 197.8
[M]+ 369.32373 207.1
[M]- 369.32483 207.1
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