PubChemLite - Kat-681 (C24H22FNO6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	440.15041	202.7
[M+Na]+	462.13235	207.9
[M-H]-	438.13585	207.7
[M+NH4]+	457.17695	209.2
[M+K]+	478.10629	204.0
[M+H-H2O]+	422.14039	192.3
[M+HCOO]-	484.14133	218.6
[M+CH3COO]-	498.15698	229.8
[M+Na-2H]-	460.11780	199.0
[M]+	439.14258	203.0
[M]-	439.14368	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.15041

202.7

[M+Na]+

462.13235

207.9

[M-H]-

438.13585

207.7

[M+NH4]+

457.17695

209.2

[M+K]+

478.10629

204.0

[M+H-H2O]+

422.14039

192.3

[M+HCOO]-

484.14133

218.6

[M+CH3COO]-

498.15698

229.8

[M+Na-2H]-

460.11780

199.0

[M]+

439.14258

203.0

[M]-

439.14368

203.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Kat-681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe