PubChemLite - 2-[1-(2-bromo-4-isopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide (C30H32BrClN6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCCN5CCCC5)Cl)Br

InChI

InChI=1S/C30H32BrClN6O2S/c1-20(2)22-8-12-28(25(31)17-22)38-30(34-35-36-38)41-19-29(39)33-27-11-7-23(18-26(27)32)21-5-9-24(10-6-21)40-16-15-37-13-3-4-14-37/h5-12,17-18,20H,3-4,13-16,19H2,1-2H3,(H,33,39)

InChIKey

UPULOPGESYEHOF-UHFFFAOYSA-N

Compound name

2-[1-(2-bromo-4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide

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]+	655.12518	231.1
[M+Na]+	677.10712	239.6
[M-H]-	653.11062	243.4
[M+NH4]+	672.15172	234.4
[M+K]+	693.08106	225.6
[M+H-H2O]+	637.11516	227.1
[M+HCOO]-	699.11610	235.8
[M+CH3COO]-	713.13175	238.3
[M+Na-2H]-	675.09257	225.7
[M]+	654.11735	254.4
[M]-	654.11845	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.12518

231.1

[M+Na]+

677.10712

239.6

[M-H]-

653.11062

243.4

[M+NH4]+

672.15172

234.4

[M+K]+

693.08106

225.6

[M+H-H2O]+

637.11516

227.1

[M+HCOO]-

699.11610

235.8

[M+CH3COO]-

713.13175

238.3

[M+Na-2H]-

675.09257

225.7

[M]+

654.11735

254.4

[M]-

654.11845

254.4

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

2-[1-(2-bromo-4-isopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe