CID 171116419

Mecer(d19:1/16:0)

Structural Information

Molecular Formula
C35H69NO3
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC[C@@H](C)CC)O
InChI
InChI=1S/C35H69NO3/c1-4-6-7-8-9-10-11-12-13-18-21-24-27-30-35(39)36-33(31-37)34(38)29-26-23-20-17-15-14-16-19-22-25-28-32(3)5-2/h26,29,32-34,37-38H,4-25,27-28,30-31H2,1-3H3,(H,36,39)/b29-26+/t32-,33-,34+/m0/s1
InChIKey
WQECNKMMDDVWKY-IVMOLUSOSA-N
Compound name
N-[(E,2S,3R,16S)-1,3-dihydroxy-16-methyloctadec-4-en-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.5278 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.53508 255.2
[M+Na]+ 574.51702 261.3
[M-H]- 550.52052 243.4
[M+NH4]+ 569.56162 253.9
[M+K]+ 590.49096 262.3
[M+H-H2O]+ 534.52506 253.3
[M+HCOO]- 596.52600 251.0
[M+CH3COO]- 610.54165 258.3
[M+Na-2H]- 572.50247 239.0
[M]+ 551.52725 250.7
[M]- 551.52835 250.7
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.