PubChemLite - 3-butynamide, 4-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-[2-(4-morpholinyl)ethyl]- (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)C(=O)NCCN4CCOCC4)Cl)Cl

InChI

InChI=1S/C31H37Cl2N7O3S/c1-30(2,3)22-7-9-26(24(33)19-22)40-29(36-37-38-40)44-20-27(41)35-25-8-6-21(18-23(25)32)10-11-31(4,5)28(42)34-12-13-39-14-16-43-17-15-39/h6-9,18-19H,12-17,20H2,1-5H3,(H,34,42)(H,35,41)

InChIKey

XWCFDAKDZHGQLO-UHFFFAOYSA-N

Compound name

4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)but-3-ynamide

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	253.6
[M+Na]+	680.19479	257.8
[M-H]-	656.19829	255.1
[M+NH4]+	675.23939	248.4
[M+K]+	696.16873	250.6
[M+H-H2O]+	640.20283	235.3
[M+HCOO]-	702.20377	243.7
[M+CH3COO]-	716.21942	264.9
[M+Na-2H]-	678.18024	247.3
[M]+	657.20502	251.3
[M]-	657.20612	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.21285

253.6

[M+Na]+

680.19479

257.8

[M-H]-

656.19829

255.1

[M+NH4]+

675.23939

248.4

[M+K]+

696.16873

250.6

[M+H-H2O]+

640.20283

235.3

[M+HCOO]-

702.20377

243.7

[M+CH3COO]-

716.21942

264.9

[M+Na-2H]-

678.18024

247.3

[M]+

657.20502

251.3

[M]-

657.20612

251.3

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

3-butynamide, 4-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-[2-(4-morpholinyl)ethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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