CID 124079382

Chebi:132455

Structural Information

Molecular Formula
C44H83NO8
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/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C44H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h8,10,31,33,37-39,41-44,46-47,49-51H,3-7,9,11-30,32,34-36H2,1-2H3,(H,45,48)/b10-8-,33-31+/t37-,38+,39+,41-,42-,43+,44+/m0/s1
InChIKey
JNYZDNIARSRXLF-OIBHHYQOSA-N
Compound name
N-[(2S,3R,4E,14Z)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,14-dien-2-yl]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

753.6119 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.61918 286.8
[M+Na]+ 776.60112 288.6
[M-H]- 752.60462 277.3
[M+NH4]+ 771.64572 282.8
[M+K]+ 792.57506 290.8
[M+H-H2O]+ 736.60916 283.8
[M+HCOO]- 798.61010 287.7
[M+CH3COO]- 812.62575 287.6
[M+Na-2H]- 774.58657 264.4
[M]+ 753.61135 280.0
[M]- 753.61245 280.0
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