CID 21118872

69777-61-3

Structural Information

Molecular Formula
C26H36O3
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC
InChI
InChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-28-24-17-13-23(14-18-24)26(27)29-25-15-11-22(12-16-25)20-21(3)5-2/h11-18,21H,4-10,19-20H2,1-3H3/t21-/m0/s1
InChIKey
XSEXHHROOVDZBQ-NRFANRHFSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

396.26645 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.27373 203.0
[M+Na]+ 419.25567 215.2
[M+NH4]+ 414.30027 209.4
[M+K]+ 435.22961 206.0
[M-H]- 395.25917 206.6
[M+Na-2H]- 417.24112 208.9
[M]+ 396.26590 205.8
[M]- 396.26700 205.8
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