CID 21118879

[1,1'-biphenyl]-4-carboxylic acid, 4'-octyl-, 4-[(2s)-2-methylbutyl]phenyl ester

Structural Information

Molecular Formula
C32H40O2
SMILES
CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C[C@@H](C)CC
InChI
InChI=1S/C32H40O2/c1-4-6-7-8-9-10-11-26-12-16-28(17-13-26)29-18-20-30(21-19-29)32(33)34-31-22-14-27(15-23-31)24-25(3)5-2/h12-23,25H,4-11,24H2,1-3H3/t25-/m0/s1
InChIKey
YNJUMESZHDXQSZ-VWLOTQADSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-(4-octylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

310
Patents

456.30283 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.31011 221.9
[M+Na]+ 479.29205 223.9
[M-H]- 455.29555 229.4
[M+NH4]+ 474.33665 229.8
[M+K]+ 495.26599 217.1
[M+H-H2O]+ 439.30009 210.3
[M+HCOO]- 501.30103 239.6
[M+CH3COO]- 515.31668 238.7
[M+Na-2H]- 477.27750 217.7
[M]+ 456.30228 226.0
[M]- 456.30338 226.0
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