PubChemLite - 4-thiazoleacetic acid, 2-[[[[4-cyclohexyl-5-(1-phenoxyethyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, methyl ester (C24H29N5O4S2)

Structural Information

Molecular Formula

SMILES

CC(C1=NN=C(N1C2CCCCC2)SCC(=O)NC3=NC(=CS3)CC(=O)OC)OC4=CC=CC=C4

InChI

InChI=1S/C24H29N5O4S2/c1-16(33-19-11-7-4-8-12-19)22-27-28-24(29(22)18-9-5-3-6-10-18)35-15-20(30)26-23-25-17(14-34-23)13-21(31)32-2/h4,7-8,11-12,14,16,18H,3,5-6,9-10,13,15H2,1-2H3,(H,25,26,30)

InChIKey

PZXBISLRULKQST-UHFFFAOYSA-N

Compound name

methyl 2-[2-[[2-[[4-cyclohexyl-5-(1-phenoxyethyl)-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]+	516.17338	215.5
[M+Na]+	538.15532	220.0
[M-H]-	514.15882	223.4
[M+NH4]+	533.19992	220.2
[M+K]+	554.12926	215.0
[M+H-H2O]+	498.16336	206.7
[M+HCOO]-	560.16430	222.8
[M+CH3COO]-	574.17995	221.6
[M+Na-2H]-	536.14077	209.7
[M]+	515.16555	220.4
[M]-	515.16665	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.17338

215.5

[M+Na]+

538.15532

220.0

[M-H]-

514.15882

223.4

[M+NH4]+

533.19992

220.2

[M+K]+

554.12926

215.0

[M+H-H2O]+

498.16336

206.7

[M+HCOO]-

560.16430

222.8

[M+CH3COO]-

574.17995

221.6

[M+Na-2H]-

536.14077

209.7

[M]+

515.16555

220.4

[M]-

515.16665

220.4

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-phenoxyethyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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