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 211.1
[M+Na]+ 425.33902 219.2
[M+NH4]+ 420.38362 216.2
[M+K]+ 441.31296 209.7
[M-H]- 401.34252 211.6
[M+Na-2H]- 423.32447 212.7
[M]+ 402.34925 212.2
[M]- 402.35035 212.2
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.