CID 21118873

69777-63-5

Structural Information

Molecular Formula
C28H40O3
SMILES
CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC
InChI
InChI=1S/C28H40O3/c1-4-6-7-8-9-10-11-12-21-30-26-19-15-25(16-20-26)28(29)31-27-17-13-24(14-18-27)22-23(3)5-2/h13-20,23H,4-12,21-22H2,1-3H3/t23-/m0/s1
InChIKey
AXTSICLPKIDIMY-QHCPKHFHSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-decoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

424.29776 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 212.0
[M+Na]+ 447.28698 223.7
[M+NH4]+ 442.33158 218.0
[M+K]+ 463.26092 214.1
[M-H]- 423.29048 215.5
[M+Na-2H]- 445.27243 217.3
[M]+ 424.29721 214.6
[M]- 424.29831 214.6
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