PubChemLite - Ki16425 (C23H23ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O

InChI

InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)

InChIKey

LLIFMNUXGDHTRO-UHFFFAOYSA-N

Compound name

3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic 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]+	475.10890	212.0
[M+Na]+	497.09084	217.9
[M-H]-	473.09434	220.3
[M+NH4]+	492.13544	219.3
[M+K]+	513.06478	213.3
[M+H-H2O]+	457.09888	203.9
[M+HCOO]-	519.09982	221.8
[M+CH3COO]-	533.11547	231.9
[M+Na-2H]-	495.07629	207.9
[M]+	474.10107	220.9
[M]-	474.10217	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.10890

212.0

[M+Na]+

497.09084

217.9

[M-H]-

473.09434

220.3

[M+NH4]+

492.13544

219.3

[M+K]+

513.06478

213.3

[M+H-H2O]+

457.09888

203.9

[M+HCOO]-

519.09982

221.8

[M+CH3COO]-

533.11547

231.9

[M+Na-2H]-

495.07629

207.9

[M]+

474.10107

220.9

[M]-

474.10217

220.9

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

Ki16425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe