CID 76994

3457-13-4

Structural Information

Molecular Formula
C31H46O3
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C31H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-34-28-23-24-29(30(32)26-28)31(33)27-21-18-17-19-22-27/h17-19,21-24,26,32H,2-16,20,25H2,1H3
InChIKey
POLSVAXEEHDBMJ-UHFFFAOYSA-N
Compound name
(2-hydroxy-4-octadecoxyphenyl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2355
Patents

466.3447 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.351976 225.6
[M+Na]+ 489.333918 225.7
[M-H]- 465.337424 227.8
[M+NH4]+ 484.378523 232.7
[M+K]+ 505.307858 218.7
[M+H-H2O]+ 449.341960 214.9
[M+HCOO]- 511.342901 242.2
[M+CH3COO]- 525.358551 238.0
[M+Na-2H]- 487.319366 221.2
[M]+ 466.34415142 232.2
[M]- 466.34524858 232.2
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