CID 4459072

3-(octadecyloxy)benzoic acid

Structural Information

Molecular Formula
C25H42O3
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-24-20-18-19-23(22-24)25(26)27/h18-20,22H,2-17,21H2,1H3,(H,26,27)
InChIKey
WFSOZFSPIBLCOV-UHFFFAOYSA-N
Compound name
3-octadecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

390.3134 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.320676 205.6
[M+Na]+ 413.302618 206.4
[M-H]- 389.306124 204.9
[M+NH4]+ 408.347223 216.2
[M+K]+ 429.276558 201.1
[M+H-H2O]+ 373.310660 196.8
[M+HCOO]- 435.311601 223.0
[M+CH3COO]- 449.327251 223.6
[M+Na-2H]- 411.288066 202.7
[M]+ 390.31285142 212.7
[M]- 390.31394858 212.7
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