PubChemLite - Acetamide, n-[4-[3-[2-(1-azetidinyl)ethoxy]-3-methyl-1-butynyl]-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]- (C28H30Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCN5CCC5

InChI

InChI=1S/C28H30Cl2N6O2S/c1-28(2,38-15-14-35-12-3-13-35)11-10-19-4-8-24(22(29)16-19)31-26(37)18-39-27-32-33-34-36(27)25-9-7-21(17-23(25)30)20-5-6-20/h4,7-9,16-17,20H,3,5-6,12-15,18H2,1-2H3,(H,31,37)

InChIKey

KQWDHSPKEIQPLY-UHFFFAOYSA-N

Compound name

N-[4-[3-[2-(azetidin-1-yl)ethoxy]-3-methylbut-1-ynyl]-2-chlorophenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetamide

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]+	585.16008	214.3
[M+Na]+	607.14202	224.6
[M-H]-	583.14552	218.4
[M+NH4]+	602.18662	206.5
[M+K]+	623.11596	216.4
[M+H-H2O]+	567.15006	194.7
[M+HCOO]-	629.15100	211.7
[M+CH3COO]-	643.16665	217.7
[M+Na-2H]-	605.12747	210.0
[M]+	584.15225	223.8
[M]-	584.15335	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.16008

214.3

[M+Na]+

607.14202

224.6

[M-H]-

583.14552

218.4

[M+NH4]+

602.18662

206.5

[M+K]+

623.11596

216.4

[M+H-H2O]+

567.15006

194.7

[M+HCOO]-

629.15100

211.7

[M+CH3COO]-

643.16665

217.7

[M+Na-2H]-

605.12747

210.0

[M]+

584.15225

223.8

[M]-

584.15335

223.8

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

Acetamide, n-[4-[3-[2-(1-azetidinyl)ethoxy]-3-methyl-1-butynyl]-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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