CID 11308939

(2r)-n-[(z,2s,3s,4r)-3,4-dihydroxy-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxypentacosanamide

Structural Information

Molecular Formula
C49H95NO10
SMILES
CCCCCCCCCCCCCCCCCCCCCCC[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@@H](CCC/C=C\CCCCCCCCC)O)O)O
InChI
InChI=1S/C49H95NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(53)48(58)50-40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)44(54)41(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h28,30,40-47,49,51-57H,3-27,29,31-39H2,1-2H3,(H,50,58)/b30-28-/t40-,41+,42+,43+,44-,45+,46-,47+,49+/m0/s1
InChIKey
JPDBHJZMCPAOTJ-XEZHIDIRSA-N
Compound name
(2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxypentacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.6956 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.70288 304.5
[M+Na]+ 880.68482 302.7
[M-H]- 856.68832 295.4
[M+NH4]+ 875.72942 300.2
[M+K]+ 896.65876 308.6
[M+H-H2O]+ 840.69286 299.9
[M+HCOO]- 902.69380 294.2
[M+CH3COO]- 916.70945 303.1
[M+Na-2H]- 878.67027 279.1
[M]+ 857.69505 297.6
[M]- 857.69615 297.6
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.