CID 487131

Chembl492823

Structural Information

Molecular Formula
C28H46N2O7
SMILES
C[C@@H]([C@H]([C@H](C[C@H](C1=COC(=N1)CC2=CN=CO2)OC(=O)CCCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C28H46N2O7/c1-20(2)13-11-9-7-5-4-6-8-10-12-14-27(33)37-25(16-24(32)28(34)21(3)31)23-18-35-26(30-23)15-22-17-29-19-36-22/h17-21,24-25,28,31-32,34H,4-16H2,1-3H3/t21-,24-,25+,28+/m0/s1
InChIKey
BYHBUPHRZJXFCY-SRDXBBKJSA-N
Compound name
[(1R,3S,4R,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl] 13-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.3305 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.33778 235.4
[M+Na]+ 545.31972 233.4
[M-H]- 521.32322 235.4
[M+NH4]+ 540.36432 236.5
[M+K]+ 561.29366 233.4
[M+H-H2O]+ 505.32776 226.2
[M+HCOO]- 567.32870 244.5
[M+CH3COO]- 581.34435 240.1
[M+Na-2H]- 543.30517 225.3
[M]+ 522.32995 244.5
[M]- 522.33105 244.5
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.