CID 155566481

Chembl4587102

Structural Information

Molecular Formula
C25H48O3
SMILES
CCCCCCCCCCCCCCCCCCCC[C@H]1[C@H]([C@H](OC1=O)C)O
InChI
InChI=1S/C25H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-21H2,1-2H3/t22-,23+,24+/m1/s1
InChIKey
UHXFUQMDLJEQAJ-SGNDLWITSA-N
Compound name
(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.36035 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.36763 210.1
[M+Na]+ 419.34957 211.0
[M-H]- 395.35307 209.9
[M+NH4]+ 414.39417 221.6
[M+K]+ 435.32351 206.5
[M+H-H2O]+ 379.35761 202.7
[M+HCOO]- 441.35855 225.3
[M+CH3COO]- 455.37420 226.0
[M+Na-2H]- 417.33502 204.2
[M]+ 396.35980 217.1
[M]- 396.36090 217.1
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.