PubChemLite - Akos024436128 (C24H23N5O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CSC(=N1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C(C)OC4=CC=CC=C4

InChI

InChI=1S/C24H23N5O4S2/c1-3-32-22(31)19-14-34-23(25-19)26-20(30)15-35-24-28-27-21(29(24)17-10-6-4-7-11-17)16(2)33-18-12-8-5-9-13-18/h4-14,16H,3,15H2,1-2H3,(H,25,26,30)

InChIKey

KAIIXOJXZAWUGP-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-4-carboxylate

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]+	510.12642	214.9
[M+Na]+	532.10836	222.3
[M-H]-	508.11186	224.1
[M+NH4]+	527.15296	220.1
[M+K]+	548.08230	216.5
[M+H-H2O]+	492.11640	206.0
[M+HCOO]-	554.11734	226.1
[M+CH3COO]-	568.13299	222.4
[M+Na-2H]-	530.09381	211.4
[M]+	509.11859	223.4
[M]-	509.11969	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.12642

214.9

[M+Na]+

532.10836

222.3

[M-H]-

508.11186

224.1

[M+NH4]+

527.15296

220.1

[M+K]+

548.08230

216.5

[M+H-H2O]+

492.11640

206.0

[M+HCOO]-

554.11734

226.1

[M+CH3COO]-

568.13299

222.4

[M+Na-2H]-

530.09381

211.4

[M]+

509.11859

223.4

[M]-

509.11969

223.4

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

Akos024436128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe