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]+ 391.32068 205.6
[M+Na]+ 413.30262 206.4
[M-H]- 389.30612 204.9
[M+NH4]+ 408.34722 216.2
[M+K]+ 429.27656 201.1
[M+H-H2O]+ 373.31066 196.8
[M+HCOO]- 435.31160 223.0
[M+CH3COO]- 449.32725 223.6
[M+Na-2H]- 411.28807 202.7
[M]+ 390.31285 212.7
[M]- 390.31395 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