CID 20750969

Dtxsid70888796

Structural Information

Molecular Formula
C29H34O2
SMILES
CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CC(C)CC
InChI
InChI=1S/C29H34O2/c1-4-6-7-8-23-9-13-25(14-10-23)26-15-17-27(18-16-26)29(30)31-28-19-11-24(12-20-28)21-22(3)5-2/h9-20,22H,4-8,21H2,1-3H3
InChIKey
YYIKBBAWZQRVJF-UHFFFAOYSA-N
Compound name
[4-(2-methylbutyl)phenyl] 4-(4-pentylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

400
Patents

414.2559 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.26318 208.3
[M+Na]+ 437.24512 211.8
[M-H]- 413.24862 216.5
[M+NH4]+ 432.28972 218.1
[M+K]+ 453.21906 205.6
[M+H-H2O]+ 397.25316 197.5
[M+HCOO]- 459.25410 227.2
[M+CH3COO]- 473.26975 230.0
[M+Na-2H]- 435.23057 205.9
[M]+ 414.25535 211.5
[M]- 414.25645 211.5
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