PubChemLite - Acetamide, n-[2-chloro-4-[3-[(cyclopropylmethyl)amino]-3-methyl-1-butynyl]phenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]- (C27H28Cl2N6OS)

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)NCC5CC5

InChI

InChI=1S/C27H28Cl2N6OS/c1-27(2,30-15-18-3-4-18)12-11-17-5-9-23(21(28)13-17)31-25(36)16-37-26-32-33-34-35(26)24-10-8-20(14-22(24)29)19-6-7-19/h5,8-10,13-14,18-19,30H,3-4,6-7,15-16H2,1-2H3,(H,31,36)

InChIKey

MGBALYRHDSEPRA-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-[3-(cyclopropylmethylamino)-3-methylbut-1-ynyl]phenyl]-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]+	555.14948	209.9
[M+Na]+	577.13142	224.1
[M-H]-	553.13492	216.8
[M+NH4]+	572.17602	206.9
[M+K]+	593.10536	210.3
[M+H-H2O]+	537.13946	201.2
[M+HCOO]-	599.14040	212.7
[M+CH3COO]-	613.15605	214.6
[M+Na-2H]-	575.11687	207.7
[M]+	554.14165	214.4
[M]-	554.14275	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.14948

209.9

[M+Na]+

577.13142

224.1

[M-H]-

553.13492

216.8

[M+NH4]+

572.17602

206.9

[M+K]+

593.10536

210.3

[M+H-H2O]+

537.13946

201.2

[M+HCOO]-

599.14040

212.7

[M+CH3COO]-

613.15605

214.6

[M+Na-2H]-

575.11687

207.7

[M]+

554.14165

214.4

[M]-

554.14275

214.4

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

Acetamide, n-[2-chloro-4-[3-[(cyclopropylmethyl)amino]-3-methyl-1-butynyl]phenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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