PubChemLite - 3-butynamide, 4-[3-chloro-4-[[[[1-[2-chloro-4-(cyclopropylmethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-[3-(2-oxo-1-pyrrolidinyl)propyl]- (C32H35Cl2N7O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)CC4CC4)Cl)Cl)C(=O)NCCCN5CCCC5=O

InChI

InChI=1S/C32H35Cl2N7O3S/c1-32(2,30(44)35-14-4-16-40-15-3-5-29(40)43)13-12-22-8-10-26(24(33)18-22)36-28(42)20-45-31-37-38-39-41(31)27-11-9-23(19-25(27)34)17-21-6-7-21/h8-11,18-19,21H,3-7,14-17,20H2,1-2H3,(H,35,44)(H,36,42)

InChIKey

SZKCTWDRBWULEV-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-[2-chloro-4-(cyclopropylmethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]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]+	668.19722	243.9
[M+Na]+	690.17916	254.1
[M-H]-	666.18266	249.5
[M+NH4]+	685.22376	239.4
[M+K]+	706.15310	241.1
[M+H-H2O]+	650.18720	230.4
[M+HCOO]-	712.18814	241.3
[M+CH3COO]-	726.20379	246.0
[M+Na-2H]-	688.16461	236.2
[M]+	667.18939	246.4
[M]-	667.19049	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.19722

243.9

[M+Na]+

690.17916

254.1

[M-H]-

666.18266

249.5

[M+NH4]+

685.22376

239.4

[M+K]+

706.15310

241.1

[M+H-H2O]+

650.18720

230.4

[M+HCOO]-

712.18814

241.3

[M+CH3COO]-

726.20379

246.0

[M+Na-2H]-

688.16461

236.2

[M]+

667.18939

246.4

[M]-

667.19049

246.4

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-(cyclopropylmethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-[3-(2-oxo-1-pyrrolidinyl)propyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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