CID 4646499

38454-39-6

Structural Information

Molecular Formula
C26H36O4
SMILES
CCCCCCCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCC
InChI
InChI=1S/C26H36O4/c1-3-5-7-9-11-21-29-24-16-18-25(19-17-24)30-26(27)22-12-14-23(15-13-22)28-20-10-8-6-4-2/h12-19H,3-11,20-21H2,1-2H3
InChIKey
JYWUHAZQZQGGAA-UHFFFAOYSA-N
Compound name
(4-heptoxyphenyl) 4-hexoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

412.26135 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.26863 206.9
[M+Na]+ 435.25057 209.7
[M-H]- 411.25407 211.6
[M+NH4]+ 430.29517 217.1
[M+K]+ 451.22451 205.4
[M+H-H2O]+ 395.25861 196.7
[M+HCOO]- 457.25955 227.1
[M+CH3COO]- 471.27520 227.3
[M+Na-2H]- 433.23602 205.7
[M]+ 412.26080 215.1
[M]- 412.26190 215.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe