CID 9847968

Kat-681

Structural Information

Molecular Formula
C24H22FNO6
SMILES
CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C)NC(=O)CC(=O)O
InChI
InChI=1S/C24H22FNO6/c1-13-9-17(26-21(28)12-22(29)30)10-14(2)24(13)32-18-7-8-20(27)19(11-18)23(31)15-3-5-16(25)6-4-15/h3-11,23,27,31H,12H2,1-2H3,(H,26,28)(H,29,30)
InChIKey
GHKUCWZCPWQVQJ-UHFFFAOYSA-N
Compound name
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

23
Patents

439.14313 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.150406 202.7
[M+Na]+ 462.132348 207.9
[M-H]- 438.135854 207.7
[M+NH4]+ 457.176953 209.2
[M+K]+ 478.106288 204.0
[M+H-H2O]+ 422.140390 192.3
[M+HCOO]- 484.141331 218.6
[M+CH3COO]- 498.156981 229.8
[M+Na-2H]- 460.117796 199.0
[M]+ 439.14258142 203.0
[M]- 439.14367858 203.0
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.