PubChemLite - Carbamic acid, [3-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-diethyl-2-propynyl]-, 1,1-dimethylethyl ester (C30H34Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H34Cl2N6O3S/c1-6-30(7-2,34-28(40)41-29(3,4)5)15-14-19-8-12-24(22(31)16-19)33-26(39)18-42-27-35-36-37-38(27)25-13-11-21(17-23(25)32)20-9-10-20/h8,11-13,16-17,20H,6-7,9-10,18H2,1-5H3,(H,33,39)(H,34,40)

InChIKey

WXJIPGKGMABNQA-UHFFFAOYSA-N

Compound name

tert-butyl N-[1-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-3-ethylpent-1-yn-3-yl]carbamate

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]+	629.18628	240.4
[M+Na]+	651.16822	251.2
[M-H]-	627.17172	245.2
[M+NH4]+	646.21282	237.3
[M+K]+	667.14216	239.6
[M+H-H2O]+	611.17626	227.4
[M+HCOO]-	673.17720	238.5
[M+CH3COO]-	687.19285	260.2
[M+Na-2H]-	649.15367	236.8
[M]+	628.17845	245.1
[M]-	628.17955	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.18628

240.4

[M+Na]+

651.16822

251.2

[M-H]-

627.17172

245.2

[M+NH4]+

646.21282

237.3

[M+K]+

667.14216

239.6

[M+H-H2O]+

611.17626

227.4

[M+HCOO]-

673.17720

238.5

[M+CH3COO]-

687.19285

260.2

[M+Na-2H]-

649.15367

236.8

[M]+

628.17845

245.1

[M]-

628.17955

245.1

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

Carbamic acid, [3-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-diethyl-2-propynyl]-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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