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

3081
Patents

466.3447 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.35198 225.6
[M+Na]+ 489.33392 225.7
[M-H]- 465.33742 227.8
[M+NH4]+ 484.37852 232.7
[M+K]+ 505.30786 218.7
[M+H-H2O]+ 449.34196 214.9
[M+HCOO]- 511.34290 242.2
[M+CH3COO]- 525.35855 238.0
[M+Na-2H]- 487.31937 221.2
[M]+ 466.34415 232.2
[M]- 466.34525 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