CID 20750969

100573-96-4

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]+ 415.263176 208.3
[M+Na]+ 437.245118 211.8
[M-H]- 413.248624 216.5
[M+NH4]+ 432.289723 218.1
[M+K]+ 453.219058 205.6
[M+H-H2O]+ 397.253160 197.5
[M+HCOO]- 459.254101 227.2
[M+CH3COO]- 473.269751 230.0
[M+Na-2H]- 435.230566 205.9
[M]+ 414.25535142 211.5
[M]- 414.25644858 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