CID 132274113

Chebi:136366

Structural Information

Molecular Formula
C56H99NO13
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C
InChI
InChI=1S/C56H99NO13/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-52(63)57-49(50(66-45(4)59)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)42-65-56-55(69-48(7)62)54(68-47(6)61)53(67-46(5)60)51(70-56)43-64-44(3)58/h38,40,49-51,53-56H,8-37,39,41-43H2,1-7H3,(H,57,63)/b40-38+/t49-,50+,51+,53-,54-,55+,56+/m0/s1
InChIKey
BDPASYIZEHXBLJ-SLYLSTMUSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(docosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

993.7117 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.71898 338.2
[M+Na]+ 1016.7009 345.5
[M-H]- 992.70442 340.2
[M+NH4]+ 1011.7455 358.6
[M+K]+ 1032.6749 352.3
[M+H-H2O]+ 976.70896 343.8
[M+HCOO]- 1038.7099 333.8
[M+CH3COO]- 1052.7256 334.0
[M+Na-2H]- 1014.6864 318.2
[M]+ 993.71115 344.1
[M]- 993.71225 344.1
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

patents stripe