CID 10033395

(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]tricosanamide

Structural Information

Molecular Formula
C48H89NO9
SMILES
CCCCCCCCCCCCCCCCCCCCC[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/C48H89NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-31-36-42(52)47(56)49-40(38-57-48-46(55)45(54)44(53)43(37-50)58-48)41(51)35-32-28-30-34-39(3)33-29-26-24-11-9-7-5-2/h29,32-35,40-46,48,50-55H,4-28,30-31,36-38H2,1-3H3,(H,49,56)/b33-29+,35-32+,39-34+/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1
InChIKey
XNIMFYVRNMOOBY-LSOIBTFESA-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]tricosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.65375 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.66103 294.6
[M+Na]+ 846.64297 295.8
[M-H]- 822.64647 287.4
[M+NH4]+ 841.68757 292.5
[M+K]+ 862.61691 300.3
[M+H-H2O]+ 806.65101 291.4
[M+HCOO]- 868.65195 288.3
[M+CH3COO]- 882.66760 298.8
[M+Na-2H]- 844.62842 271.7
[M]+ 823.65320 287.8
[M]- 823.65430 287.8
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.