PubChemLite - 4-thiazoleacetic acid, 2-[[[[4-cyclohexyl-5-[1-(4-methylphenoxy)ethyl]-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester (C26H33N5O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2C3CCCCC3)C(C)OC4=CC=C(C=C4)C

InChI

InChI=1S/C26H33N5O4S2/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/h10-13,15,18,20H,4-9,14,16H2,1-3H3,(H,27,28,32)

InChIKey

NCYSDVAIBKLFJD-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[2-[[4-cyclohexyl-5-[1-(4-methylphenoxy)ethyl]-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]+	544.20468	223.8
[M+Na]+	566.18662	228.0
[M-H]-	542.19012	231.6
[M+NH4]+	561.23122	227.6
[M+K]+	582.16056	222.7
[M+H-H2O]+	526.19466	214.9
[M+HCOO]-	588.19560	230.4
[M+CH3COO]-	602.21125	244.6
[M+Na-2H]-	564.17207	216.6
[M]+	543.19685	229.7
[M]-	543.19795	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.20468

223.8

[M+Na]+

566.18662

228.0

[M-H]-

542.19012

231.6

[M+NH4]+

561.23122

227.6

[M+K]+

582.16056

222.7

[M+H-H2O]+

526.19466

214.9

[M+HCOO]-

588.19560

230.4

[M+CH3COO]-

602.21125

244.6

[M+Na-2H]-

564.17207

216.6

[M]+

543.19685

229.7

[M]-

543.19795

229.7

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

4-thiazoleacetic acid, 2-[[[[4-cyclohexyl-5-[1-(4-methylphenoxy)ethyl]-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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