CID 163165104

N-[(e,2s,3r)-3-hydroxy-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosanamide

Structural Information

Molecular Formula
C42H81NO8
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCC)O
InChI
InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
InChIKey
SKXJUHJRBBWBOH-DYJXBSQNSA-N
Compound name
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.5962 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.60348 283.3
[M+Na]+ 750.58542 284.9
[M-H]- 726.58892 273.7
[M+NH4]+ 745.63002 279.0
[M+K]+ 766.55936 286.7
[M+H-H2O]+ 710.59346 280.4
[M+HCOO]- 772.59440 284.1
[M+CH3COO]- 786.61005 283.2
[M+Na-2H]- 748.57087 261.1
[M]+ 727.59565 276.6
[M]- 727.59675 276.6
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.