CID 103037

64835-62-7

Structural Information

Molecular Formula
C29H32O4
SMILES
CCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)CCCC)C
InChI
InChI=1S/C29H32O4/c1-4-6-8-22-10-14-24(15-11-22)28(30)32-26-18-19-27(21(3)20-26)33-29(31)25-16-12-23(13-17-25)9-7-5-2/h10-20H,4-9H2,1-3H3
InChIKey
NYWMWXDEVFKTJK-UHFFFAOYSA-N
Compound name
[4-(4-butylbenzoyl)oxy-3-methylphenyl] 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

444.23007 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.23735 212.9
[M+Na]+ 467.21929 227.7
[M+NH4]+ 462.26389 219.1
[M+K]+ 483.19323 218.2
[M-H]- 443.22279 218.7
[M+Na-2H]- 465.20474 221.2
[M]+ 444.22952 216.8
[M]- 444.23062 216.8
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