CID 13878944

Dtxsid40888586

Structural Information

Molecular Formula
C30H36O3
SMILES
CCCCCCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)CC(C)CC
InChI
InChI=1S/C30H36O3/c1-4-6-7-8-21-32-28-17-19-29(20-18-28)33-30(31)27-15-13-26(14-16-27)25-11-9-24(10-12-25)22-23(3)5-2/h9-20,23H,4-8,21-22H2,1-3H3
InChIKey
PBIDXTRUDSJION-UHFFFAOYSA-N
Compound name
(4-hexoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

97
Patents

444.26645 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.27373 216.3
[M+Na]+ 467.25567 219.1
[M-H]- 443.25917 224.2
[M+NH4]+ 462.30027 224.6
[M+K]+ 483.22961 213.5
[M+H-H2O]+ 427.26371 204.9
[M+HCOO]- 489.26465 234.9
[M+CH3COO]- 503.28030 234.9
[M+Na-2H]- 465.24112 213.3
[M]+ 444.26590 221.1
[M]- 444.26700 221.1
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