CID 5228340

4-hexadecyloxy-meta-anisic acid

Structural Information

Molecular Formula
C24H40O4
SMILES
CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)O)OC
InChI
InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-22-18-17-21(24(25)26)20-23(22)27-2/h17-18,20H,3-16,19H2,1-2H3,(H,25,26)
InChIKey
YBSNREBDSRWHJB-UHFFFAOYSA-N
Compound name
4-hexadecoxy-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

392.29266 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.299936 203.5
[M+Na]+ 415.281878 205.5
[M-H]- 391.285384 203.4
[M+NH4]+ 410.326483 214.3
[M+K]+ 431.255818 201.2
[M+H-H2O]+ 375.289920 194.9
[M+HCOO]- 437.290861 221.4
[M+CH3COO]- 451.306511 223.8
[M+Na-2H]- 413.267326 200.5
[M]+ 392.29211142 212.1
[M]- 392.29320858 212.1
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