CID 118993838

4,4'-(4-methylpentane-2,2-diyl)bis((heptyloxy)benzene)

Structural Information

Molecular Formula
C32H50O2
SMILES
CCCCCCCOC1=CC=C(C=C1)C(C)(CC(C)C)C2=CC=C(C=C2)OCCCCCCC
InChI
InChI=1S/C32H50O2/c1-6-8-10-12-14-24-33-30-20-16-28(17-21-30)32(5,26-27(3)4)29-18-22-31(23-19-29)34-25-15-13-11-9-7-2/h16-23,27H,6-15,24-26H2,1-5H3
InChIKey
TWRZHSJGYYAWSD-UHFFFAOYSA-N
Compound name
1-heptoxy-4-[2-(4-heptoxyphenyl)-4-methylpentan-2-yl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.38107 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.38835 228.5
[M+Na]+ 489.37029 228.9
[M-H]- 465.37379 232.2
[M+NH4]+ 484.41489 236.7
[M+K]+ 505.34423 223.1
[M+H-H2O]+ 449.37833 218.1
[M+HCOO]- 511.37927 244.3
[M+CH3COO]- 525.39492 242.7
[M+Na-2H]- 487.35574 224.8
[M]+ 466.38052 236.2
[M]- 466.38162 236.2
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.