CID 3085892

4-butylphenyl 4-(4-hexyloxybenzoyloxy)benzoate

Structural Information

Molecular Formula
C30H34O5
SMILES
CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CCCC
InChI
InChI=1S/C30H34O5/c1-3-5-7-8-22-33-26-18-12-24(13-19-26)29(31)35-28-20-14-25(15-21-28)30(32)34-27-16-10-23(11-17-27)9-6-4-2/h10-21H,3-9,22H2,1-2H3
InChIKey
DVZYCDSTDIGEFM-UHFFFAOYSA-N
Compound name
[4-(4-butylphenoxy)carbonylphenyl] 4-hexoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

474.24063 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.24791 221.4
[M+Na]+ 497.22985 224.1
[M-H]- 473.23335 229.4
[M+NH4]+ 492.27445 228.2
[M+K]+ 513.20379 219.5
[M+H-H2O]+ 457.23789 209.5
[M+HCOO]- 519.23883 240.5
[M+CH3COO]- 533.25448 237.6
[M+Na-2H]- 495.21530 218.6
[M]+ 474.24008 228.2
[M]- 474.24118 228.2
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