CID 9985066

N-[(e,2s,3r)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide

Structural Information

Molecular Formula
C35H69NO3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCC)O
InChI
InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1
InChIKey
KGEXFGDEDXQZLQ-QKSCFGQVSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

551.5278 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.53508 256.0
[M+Na]+ 574.51702 259.8
[M+NH4]+ 569.56162 255.6
[M+K]+ 590.49096 257.5
[M-H]- 550.52052 243.3
[M+Na-2H]- 572.50247 255.6
[M]+ 551.52725 252.8
[M]- 551.52835 252.8
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