CID 6321360

Glccer d42:2

Structural Information

Molecular Formula
C48H91NO8
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45+,46?,47?,48+/m0/s1
InChIKey
WBOZIXHPUPAOIA-RBELZSLISA-N
Compound name
(Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-15-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

809.67444 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.681716 299.1
[M+Na]+ 832.663658 300.3
[M-H]- 808.667164 288.1
[M+NH4]+ 827.708263 295.1
[M+K]+ 848.637598 304.1
[M+H-H2O]+ 792.671700 295.7
[M+HCOO]- 854.672641 298.5
[M+CH3COO]- 868.688291 298.1
[M+Na-2H]- 830.649106 275.2
[M]+ 809.67389142 292.7
[M]- 809.67498858 292.7
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.