CID 124079380

Chebi:132453

Structural Information

Molecular Formula
C44H85NO8
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C44H85NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33-31+/t37-,38+,39+,41-,42-,43+,44+/m0/s1
InChIKey
IRYUYISTIPWPQG-PWUIYKNCSA-N
Compound name
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

755.6275 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.63478 289.6
[M+Na]+ 778.61672 290.9
[M-H]- 754.62022 279.3
[M+NH4]+ 773.66132 285.3
[M+K]+ 794.59066 293.5
[M+H-H2O]+ 738.62476 286.5
[M+HCOO]- 800.62570 289.7
[M+CH3COO]- 814.64135 288.5
[M+Na-2H]- 776.60217 266.6
[M]+ 755.62695 283.0
[M]- 755.62805 283.0
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