CID 171119945

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

Structural Information

Molecular Formula
C49H93NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCC[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)/CCCCCCCCC)O)O
InChI
InChI=1S/C49H93NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-32-37-43(53)48(57)50-41(39-58-49-47(56)46(55)45(54)44(38-51)59-49)42(52)36-33-29-31-35-40(3)34-30-27-25-11-9-7-5-2/h33,35-36,41-47,49,51-56H,4-32,34,37-39H2,1-3H3,(H,50,57)/b36-33+,40-35+/t41-,42+,43+,44+,45+,46-,47+,49+/m0/s1
InChIKey
HUFYJZLOJWIYCH-VWULTTAUSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.68506 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.69234 300.4
[M+Na]+ 862.67428 300.8
[M-H]- 838.67778 292.0
[M+NH4]+ 857.71888 298.0
[M+K]+ 878.64822 306.2
[M+H-H2O]+ 822.68232 297.0
[M+HCOO]- 884.68326 292.9
[M+CH3COO]- 898.69891 302.2
[M+Na-2H]- 860.65973 276.6
[M]+ 839.68451 293.9
[M]- 839.68561 293.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.