CID 166559

Axitirome

Structural Information

Molecular Formula
C25H24FNO6
SMILES
CCOC(=O)C(=O)NC1=CC(=C(C(=C1)C)OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C
InChI
InChI=1S/C25H24FNO6/c1-4-32-25(31)24(30)27-18-11-14(2)23(15(3)12-18)33-19-9-10-21(28)20(13-19)22(29)16-5-7-17(26)8-6-16/h5-13,22,28-29H,4H2,1-3H3,(H,27,30)
InChIKey
FUBBWDWIGBTUPQ-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1808
Patents

453.15875 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.166026 207.8
[M+Na]+ 476.147968 213.2
[M-H]- 452.151474 214.0
[M+NH4]+ 471.192573 214.6
[M+K]+ 492.121908 209.8
[M+H-H2O]+ 436.156010 197.0
[M+HCOO]- 498.156951 224.9
[M+CH3COO]- 512.172601 233.4
[M+Na-2H]- 474.133416 204.0
[M]+ 453.15820142 210.0
[M]- 453.15929858 210.0
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