CID 53477895

4201-62-1

Structural Information

Molecular Formula
C46H87NO13
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1
InChIKey
HLIJNIKSBCIDGO-QKLMXXKVSA-N
Compound name
N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

86
Patents

861.61774 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.62502 288.7
[M+Na]+ 884.60696 288.5
[M-H]- 860.61046 283.4
[M+NH4]+ 879.65156 293.3
[M+K]+ 900.58090 283.2
[M+H-H2O]+ 844.61500 276.0
[M+HCOO]- 906.61594 302.7
[M+CH3COO]- 920.63159 304.3
[M+Na-2H]- 882.59241 315.9
[M]+ 861.61719 293.3
[M]- 861.61829 293.3
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