CID 4173442

2,4-di(decyloxy)benzoic acid

Structural Information

Molecular Formula
C27H46O4
SMILES
CCCCCCCCCCOC1=CC(=C(C=C1)C(=O)O)OCCCCCCCCCC
InChI
InChI=1S/C27H46O4/c1-3-5-7-9-11-13-15-17-21-30-24-19-20-25(27(28)29)26(23-24)31-22-18-16-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3,(H,28,29)
InChIKey
XUHJGGKACJUOQR-UHFFFAOYSA-N
Compound name
2,4-didecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

434.3396 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 216.7
[M+Na]+ 457.32882 217.4
[M-H]- 433.33232 216.0
[M+NH4]+ 452.37342 225.7
[M+K]+ 473.30276 212.4
[M+H-H2O]+ 417.33686 207.5
[M+HCOO]- 479.33780 233.6
[M+CH3COO]- 493.35345 232.6
[M+Na-2H]- 455.31427 212.2
[M]+ 434.33905 226.4
[M]- 434.34015 226.4
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