CID 170051

38444-29-0

Structural Information

Molecular Formula
C26H34O4
SMILES
CCCCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OC(=O)CCCCC
InChI
InChI=1S/C26H34O4/c1-3-5-7-8-10-11-21-13-17-24(18-14-21)30-26(28)22-15-19-23(20-16-22)29-25(27)12-9-6-4-2/h13-20H,3-12H2,1-2H3
InChIKey
ZFRGBMGYFWSSJR-UHFFFAOYSA-N
Compound name
(4-heptylphenyl) 4-hexanoyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

410.2457 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.25298 206.0
[M+Na]+ 433.23492 208.9
[M-H]- 409.23842 210.9
[M+NH4]+ 428.27952 216.1
[M+K]+ 449.20886 204.5
[M+H-H2O]+ 393.24296 196.1
[M+HCOO]- 455.24390 225.3
[M+CH3COO]- 469.25955 226.7
[M+Na-2H]- 431.22037 203.6
[M]+ 410.24515 212.8
[M]- 410.24625 212.8
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