CID 57112

Lifibrol

Structural Information

Molecular Formula
C21H26O4
SMILES
CC(C)(C)C1=CC=C(C=C1)CCC(COC2=CC=C(C=C2)C(=O)O)O
InChI
InChI=1S/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)
InChIKey
LNXBEIZREVRNTF-UHFFFAOYSA-N
Compound name
4-[4-(4-tert-butylphenyl)-2-hydroxybutoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

835
Patents

342.1831 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 183.6
[M+Na]+ 365.17232 187.9
[M-H]- 341.17582 187.1
[M+NH4]+ 360.21692 195.4
[M+K]+ 381.14626 184.3
[M+H-H2O]+ 325.18036 176.0
[M+HCOO]- 387.18130 200.0
[M+CH3COO]- 401.19695 209.1
[M+Na-2H]- 363.15777 184.2
[M]+ 342.18255 185.4
[M]- 342.18365 185.4
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

No patent data available for this compound.