CID 11169869

117241-31-3

Structural Information

Molecular Formula
C43H78O5
SMILES
CCCCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCCCC)OCCCCCCCCCCCC)C(=O)O
InChI
InChI=1S/C43H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-46-40-37-39(43(44)45)38-41(47-35-32-29-26-23-20-17-14-11-8-5-2)42(40)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,44,45)
InChIKey
CEJSFFKDFWPORO-UHFFFAOYSA-N
Compound name
3,4,5-tridodecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

54
Patents

674.5849 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.59218 279.3
[M+Na]+ 697.57412 278.0
[M+NH4]+ 692.61872 276.6
[M+K]+ 713.54806 278.1
[M-H]- 673.57762 260.0
[M+Na-2H]- 695.55957 274.9
[M]+ 674.58435 273.7
[M]- 674.58545 273.7
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