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

744
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

literature stripe

Patent stripe

patents stripe