CID 487125

Chembl492184

Structural Information

Molecular Formula
C29H48N2O7
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](C[C@@H]([C@@H]([C@H](C)O)O)O)C1=COC(=N1)CC2=CN=CO2
InChI
InChI=1S/C29H48N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(34)38-26(18-25(33)29(35)22(2)32)24-20-36-27(31-24)17-23-19-30-21-37-23/h19-22,25-26,29,32-33,35H,3-18H2,1-2H3/t22-,25-,26+,29+/m0/s1
InChIKey
YUDNMOGSYUZUOH-GUMXGHCMSA-N
Compound name
[(1R,3S,4R,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.3461 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.35338 239.3
[M+Na]+ 559.33532 237.1
[M-H]- 535.33882 238.9
[M+NH4]+ 554.37992 239.9
[M+K]+ 575.30926 236.2
[M+H-H2O]+ 519.34336 229.6
[M+HCOO]- 581.34430 249.0
[M+CH3COO]- 595.35995 241.9
[M+Na-2H]- 557.32077 229.8
[M]+ 536.34555 249.3
[M]- 536.34665 249.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.