CID 6321366

C22dh glccer

Structural Information

Molecular Formula
C46H91NO8
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+,43+,44?,45?,46+/m0/s1
InChIKey
BCRCIDJHDMYLDJ-NAZGPFDPSA-N
Compound name
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

785.67444 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.68172 298.8
[M+Na]+ 808.66366 299.1
[M-H]- 784.66716 286.9
[M+NH4]+ 803.70826 294.2
[M+K]+ 824.63760 303.0
[M+H-H2O]+ 768.67170 295.4
[M+HCOO]- 830.67264 297.1
[M+CH3COO]- 844.68829 294.7
[M+Na-2H]- 806.64911 274.4
[M]+ 785.67389 292.5
[M]- 785.67499 292.5
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.