CID 174342

Methylbutylphenyl dodecyloxybenzoate, (2s)-

Structural Information

Molecular Formula
C30H44O3
SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC
InChI
InChI=1S/C30H44O3/c1-4-6-7-8-9-10-11-12-13-14-23-32-28-21-17-27(18-22-28)30(31)33-29-19-15-26(16-20-29)24-25(3)5-2/h15-22,25H,4-14,23-24H2,1-3H3/t25-/m0/s1
InChIKey
KOWGBOBLPFEEBC-VWLOTQADSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-dodecoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

452.32904 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.33632 222.2
[M+Na]+ 475.31826 223.0
[M-H]- 451.32176 226.1
[M+NH4]+ 470.36286 230.6
[M+K]+ 491.29220 217.6
[M+H-H2O]+ 435.32630 211.6
[M+HCOO]- 497.32724 239.7
[M+CH3COO]- 511.34289 237.7
[M+Na-2H]- 473.30371 217.5
[M]+ 452.32849 229.7
[M]- 452.32959 229.7
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

patents stripe