PubChemLite - Glucokinase activator 1 (C27H20F2N2O7S2)

Structural Information

Molecular Formula

SMILES

C1CC1S(=O)(=O)C2=CC=C(C=C2)[C@H](C(=O)NC3=NC=C(S3)OC4=CC=C(C=C4)C(=O)O)OC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C27H20F2N2O7S2/c28-17-5-12-22(21(29)13-17)38-24(15-3-8-19(9-4-15)40(35,36)20-10-11-20)25(32)31-27-30-14-23(39-27)37-18-6-1-16(2-7-18)26(33)34/h1-9,12-14,20,24H,10-11H2,(H,33,34)(H,30,31,32)/t24-/m1/s1

InChIKey

XJFUEUNGZVAEIX-XMMPIXPASA-N

Compound name

4-[[2-[[(2R)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic 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]+	587.07528	213.7
[M+Na]+	609.05722	219.2
[M-H]-	585.06072	223.3
[M+NH4]+	604.10182	211.7
[M+K]+	625.03116	213.0
[M+H-H2O]+	569.06526	204.7
[M+HCOO]-	631.06620	221.8
[M+CH3COO]-	645.08185	249.0
[M+Na-2H]-	607.04267	212.6
[M]+	586.06745	219.8
[M]-	586.06855	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.07528

213.7

[M+Na]+

609.05722

219.2

[M-H]-

585.06072

223.3

[M+NH4]+

604.10182

211.7

[M+K]+

625.03116

213.0

[M+H-H2O]+

569.06526

204.7

[M+HCOO]-

631.06620

221.8

[M+CH3COO]-

645.08185

249.0

[M+Na-2H]-

607.04267

212.6

[M]+

586.06745

219.8

[M]-

586.06855

219.8

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

Glucokinase activator 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe