CID 102318223

(2r)-2-hydroxy-n-[(2s,3r,4e,8e,10e)-3-hydroxy-9-methyl-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]heptadecanamide

Structural Information

Molecular Formula
C42H77NO9
SMILES
CCCCCCCCCCCCCCC[C@H](C(=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/CC/C=C(\C)/C=C/CCCCCCC)O)O
InChI
InChI=1S/C42H77NO9/c1-4-6-8-10-12-13-14-15-16-17-19-21-25-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h23,26-29,34-40,42,44-49H,4-22,24-25,30-32H2,1-3H3,(H,43,50)/b27-23+,29-26+,33-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
InChIKey
FQEXKDYDJPBGDO-BXODTBIZSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]heptadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.5598 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.56708 276.3
[M+Na]+ 762.54902 278.5
[M-H]- 738.55252 271.3
[M+NH4]+ 757.59362 274.2
[M+K]+ 778.52296 280.5
[M+H-H2O]+ 722.55706 273.6
[M+HCOO]- 784.55800 272.4
[M+CH3COO]- 798.57365 283.2
[M+Na-2H]- 760.53447 255.6
[M]+ 739.55925 268.9
[M]- 739.56035 268.9
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

No patent data available for this compound.