PubChemLite - Schembl6162355 (C28H34Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)NC(=O)OCC1=NC(=C(N1CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C

InChI

InChI=1S/C28H34Cl2N4O3S/c1-4-5-6-7-8-9-25(35)33-28(36)37-18-24-32-26(19(2)3)27(34(24)17-20-10-12-31-13-11-20)38-23-15-21(29)14-22(30)16-23/h10-16,19H,4-9,17-18H2,1-3H3,(H,33,35,36)

InChIKey

YZUWRYUYJAPZDV-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-octanoylcarbamate

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]+	577.18013	235.5
[M+Na]+	599.16207	240.8
[M-H]-	575.16557	240.6
[M+NH4]+	594.20667	239.0
[M+K]+	615.13601	232.8
[M+H-H2O]+	559.17011	225.3
[M+HCOO]-	621.17105	237.9
[M+CH3COO]-	635.18670	252.5
[M+Na-2H]-	597.14752	227.6
[M]+	576.17230	246.6
[M]-	576.17340	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.18013

235.5

[M+Na]+

599.16207

240.8

[M-H]-

575.16557

240.6

[M+NH4]+

594.20667

239.0

[M+K]+

615.13601

232.8

[M+H-H2O]+

559.17011

225.3

[M+HCOO]-

621.17105

237.9

[M+CH3COO]-

635.18670

252.5

[M+Na-2H]-

597.14752

227.6

[M]+

576.17230

246.6

[M]-

576.17340

246.6

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

Schembl6162355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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