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]+ 403.357076 212.7
[M+Na]+ 425.339018 211.5
[M-H]- 401.342524 211.3
[M+NH4]+ 420.383623 222.5
[M+K]+ 441.312958 205.6
[M+H-H2O]+ 385.347060 203.6
[M+HCOO]- 447.348001 228.1
[M+CH3COO]- 461.363651 227.2
[M+Na-2H]- 423.324466 208.0
[M]+ 402.34925142 218.0
[M]- 402.35034858 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.