CID 3938250

Benzyl 2,3-dibenzyl-4-phenylbutanoate

Structural Information

Molecular Formula
C31H30O2
SMILES
C1=CC=C(C=C1)CC(CC2=CC=CC=C2)C(CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C31H30O2/c32-31(33-24-28-19-11-4-12-20-28)30(23-27-17-9-3-10-18-27)29(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26/h1-20,29-30H,21-24H2
InChIKey
RNUUHVMOJLXHSB-UHFFFAOYSA-N
Compound name
benzyl 2,3-dibenzyl-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.22458 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23186 212.0
[M+Na]+ 457.21380 212.4
[M-H]- 433.21730 221.8
[M+NH4]+ 452.25840 218.8
[M+K]+ 473.18774 205.8
[M+H-H2O]+ 417.22184 199.5
[M+HCOO]- 479.22278 229.9
[M+CH3COO]- 493.23843 218.4
[M+Na-2H]- 455.19925 211.7
[M]+ 434.22403 210.7
[M]- 434.22513 210.7
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.