CID 80657

2-naphthyl stearate

Structural Information

Molecular Formula
C28H42O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C28H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(29)30-27-23-22-25-19-17-18-20-26(25)24-27/h17-20,22-24H,2-16,21H2,1H3
InChIKey
JIMMXKUAHBEQPE-UHFFFAOYSA-N
Compound name
naphthalen-2-yl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

410.31848 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.325756 211.9
[M+Na]+ 433.307698 213.1
[M-H]- 409.311204 213.2
[M+NH4]+ 428.352303 223.2
[M+K]+ 449.281638 206.7
[M+H-H2O]+ 393.315740 202.2
[M+HCOO]- 455.316681 229.2
[M+CH3COO]- 469.332331 229.8
[M+Na-2H]- 431.293146 210.7
[M]+ 410.31793142 218.8
[M]- 410.31902858 218.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe