CID 85758457

5bzo4bzop

Structural Information

Molecular Formula
C29H32O4
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)CCCC
InChI
InChI=1S/C29H32O4/c1-3-5-7-9-23-12-16-25(17-13-23)29(31)33-27-20-18-26(19-21-27)32-28(30)24-14-10-22(11-15-24)8-6-4-2/h10-21H,3-9H2,1-2H3
InChIKey
NITJAGOHHRPQJD-UHFFFAOYSA-N
Compound name
[4-(4-pentylbenzoyl)oxyphenyl] 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.23007 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.23735 214.0
[M+Na]+ 467.21929 217.4
[M-H]- 443.22279 222.2
[M+NH4]+ 462.26389 222.2
[M+K]+ 483.19323 212.2
[M+H-H2O]+ 427.22733 202.6
[M+HCOO]- 489.22827 233.3
[M+CH3COO]- 503.24392 232.7
[M+Na-2H]- 465.20474 211.6
[M]+ 444.22952 219.1
[M]- 444.23062 219.1
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.