PubChemLite - Akos024436134 (C26H27N5O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C(C)OC4=CC=C(C=C4)C

InChI

InChI=1S/C26H27N5O4S2/c1-4-34-23(33)14-19-15-36-25(27-19)28-22(32)16-37-26-30-29-24(31(26)20-8-6-5-7-9-20)18(3)35-21-12-10-17(2)11-13-21/h5-13,15,18H,4,14,16H2,1-3H3,(H,27,28,32)

InChIKey

WCLSMUOBYXOCSP-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[2-[[5-[1-(4-methylphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

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]+	538.15773	223.3
[M+Na]+	560.13967	230.4
[M-H]-	536.14317	232.5
[M+NH4]+	555.18427	227.5
[M+K]+	576.11361	224.3
[M+H-H2O]+	520.14771	214.2
[M+HCOO]-	582.14865	233.8
[M+CH3COO]-	596.16430	243.4
[M+Na-2H]-	558.12512	218.3
[M]+	537.14990	232.8
[M]-	537.15100	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.15773

223.3

[M+Na]+

560.13967

230.4

[M-H]-

536.14317

232.5

[M+NH4]+

555.18427

227.5

[M+K]+

576.11361

224.3

[M+H-H2O]+

520.14771

214.2

[M+HCOO]-

582.14865

233.8

[M+CH3COO]-

596.16430

243.4

[M+Na-2H]-

558.12512

218.3

[M]+

537.14990

232.8

[M]-

537.15100

232.8

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

Akos024436134

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe