CID 85758453

4bzo3bzop

Structural Information

Molecular Formula
C27H28O4
SMILES
CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)CCC
InChI
InChI=1S/C27H28O4/c1-3-5-7-21-10-14-23(15-11-21)27(29)31-25-18-16-24(17-19-25)30-26(28)22-12-8-20(6-4-2)9-13-22/h8-19H,3-7H2,1-2H3
InChIKey
UVZLKVYNUZUCOC-UHFFFAOYSA-N
Compound name
[4-(4-butylbenzoyl)oxyphenyl] 4-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19876 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20604 204.9
[M+Na]+ 439.18798 209.3
[M-H]- 415.19148 213.6
[M+NH4]+ 434.23258 214.3
[M+K]+ 455.16192 204.5
[M+H-H2O]+ 399.19602 194.0
[M+HCOO]- 461.19696 225.0
[M+CH3COO]- 475.21261 227.0
[M+Na-2H]- 437.17343 203.7
[M]+ 416.19821 209.4
[M]- 416.19931 209.4
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

No patent data available for this compound.