CID 3653721

325461-35-6

Structural Information

Molecular Formula
C28H46O4
SMILES
CC(C)CCCC(C)CCOC1=CC(=C(C=C1C=O)OCCC(C)CCCC(C)C)C=O
InChI
InChI=1S/C28H46O4/c1-21(2)9-7-11-23(5)13-15-31-27-17-26(20-30)28(18-25(27)19-29)32-16-14-24(6)12-8-10-22(3)4/h17-24H,7-16H2,1-6H3
InChIKey
JMACLBZCZVVLDQ-UHFFFAOYSA-N
Compound name
2,5-bis(3,7-dimethyloctoxy)terephthalaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

446.3396 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.346876 218.8
[M+Na]+ 469.328818 220.2
[M-H]- 445.332324 220.1
[M+NH4]+ 464.373423 228.2
[M+K]+ 485.302758 216.9
[M+H-H2O]+ 429.336860 210.3
[M+HCOO]- 491.337801 234.1
[M+CH3COO]- 505.353451 240.9
[M+Na-2H]- 467.314266 210.2
[M]+ 446.33905142 228.7
[M]- 446.34014858 228.7
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