PubChemLite - Chembl232766 (C29H32Cl2N6O2S)

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)OCCN5CCCC5

InChI

InChI=1S/C29H32Cl2N6O2S/c1-29(2,39-16-15-36-13-3-4-14-36)12-11-20-5-9-25(23(30)17-20)32-27(38)19-40-28-33-34-35-37(28)26-10-8-22(18-24(26)31)21-6-7-21/h5,8-10,17-18,21H,3-4,6-7,13-16,19H2,1-2H3,(H,32,38)

InChIKey

LIRGSDSDLADIPH-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(2-pyrrolidin-1-ylethoxy)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]+	599.17574	229.1
[M+Na]+	621.15768	241.2
[M-H]-	597.16118	234.6
[M+NH4]+	616.20228	227.3
[M+K]+	637.13162	228.2
[M+H-H2O]+	581.16572	214.8
[M+HCOO]-	643.16666	226.8
[M+CH3COO]-	657.18231	232.7
[M+Na-2H]-	619.14313	222.1
[M]+	598.16791	231.3
[M]-	598.16901	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.17574

229.1

[M+Na]+

621.15768

241.2

[M-H]-

597.16118

234.6

[M+NH4]+

616.20228

227.3

[M+K]+

637.13162

228.2

[M+H-H2O]+

581.16572

214.8

[M+HCOO]-

643.16666

226.8

[M+CH3COO]-

657.18231

232.7

[M+Na-2H]-

619.14313

222.1

[M]+

598.16791

231.3

[M]-

598.16901

231.3

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

Chembl232766

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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