PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxo-ethoxy]but-1-ynyl]phenyl]acetamide (C31H37Cl2N7O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)N4CCN(CC4)C)Cl)Cl

InChI

InChI=1S/C31H37Cl2N7O3S/c1-30(2,3)22-8-10-26(24(33)18-22)40-29(35-36-37-40)44-20-27(41)34-25-9-7-21(17-23(25)32)11-12-31(4,5)43-19-28(42)39-15-13-38(6)14-16-39/h7-10,17-18H,13-16,19-20H2,1-6H3,(H,34,41)

InChIKey

KMRRRTOIAUJLHW-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]but-1-ynyl]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]+	658.21285	250.5
[M+Na]+	680.19479	255.6
[M-H]-	656.19829	250.8
[M+NH4]+	675.23939	245.7
[M+K]+	696.16873	247.6
[M+H-H2O]+	640.20283	232.0
[M+HCOO]-	702.20377	239.3
[M+CH3COO]-	716.21942	263.2
[M+Na-2H]-	678.18024	242.8
[M]+	657.20502	248.8
[M]-	657.20612	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.21285

250.5

[M+Na]+

680.19479

255.6

[M-H]-

656.19829

250.8

[M+NH4]+

675.23939

245.7

[M+K]+

696.16873

247.6

[M+H-H2O]+

640.20283

232.0

[M+HCOO]-

702.20377

239.3

[M+CH3COO]-

716.21942

263.2

[M+Na-2H]-

678.18024

242.8

[M]+

657.20502

248.8

[M]-

657.20612

248.8

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxo-ethoxy]but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe