CID 112159

76260-42-9

Structural Information

Molecular Formula
C29H34O2
SMILES
CCC(C)CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CC(C)CC
InChI
InChI=1S/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3
InChIKey
RHUXKIANICSJAI-UHFFFAOYSA-N
Compound name
[4-(2-methylbutyl)phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

414.2559 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.263176 207.7
[M+Na]+ 437.245118 210.9
[M-H]- 413.248624 216.0
[M+NH4]+ 432.289723 217.4
[M+K]+ 453.219058 205.4
[M+H-H2O]+ 397.253160 197.1
[M+HCOO]- 459.254101 225.6
[M+CH3COO]- 473.269751 230.9
[M+Na-2H]- 435.230566 204.2
[M]+ 414.25535142 210.4
[M]- 414.25644858 210.4
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