CID 131751846

1-benzoyl-2-eicosanol

Structural Information

Molecular Formula
C27H46O2
SMILES
CCCCCCCCCCCCCCCCCCC(CC(=O)C1=CC=CC=C1)O
InChI
InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3
InChIKey
UTLRNQJMWYPIEJ-UHFFFAOYSA-N
Compound name
3-hydroxy-1-phenylhenicosan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3498 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 212.7
[M+Na]+ 425.33902 211.5
[M-H]- 401.34252 211.3
[M+NH4]+ 420.38362 222.5
[M+K]+ 441.31296 205.6
[M+H-H2O]+ 385.34706 203.6
[M+HCOO]- 447.34800 228.1
[M+CH3COO]- 461.36365 227.2
[M+Na-2H]- 423.32447 208.0
[M]+ 402.34925 218.0
[M]- 402.35035 218.0
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.