PubChemLite - Acetamide, 2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[3-[[2-[[3-(1h-imidazol-1-yl)propyl]amino]acetyl]amino]-3-methyl-1-butynyl]phenyl]- (C31H33Cl2N9O2S)

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)NC(=O)CNCCCN5C=CN=C5

InChI

InChI=1S/C31H33Cl2N9O2S/c1-31(2,37-28(43)18-34-12-3-14-41-15-13-35-20-41)11-10-21-4-8-26(24(32)16-21)36-29(44)19-45-30-38-39-40-42(30)27-9-7-23(17-25(27)33)22-5-6-22/h4,7-9,13,15-17,20,22,34H,3,5-6,12,14,18-19H2,1-2H3,(H,36,44)(H,37,43)

InChIKey

KLWDYWMGIKHDSL-UHFFFAOYSA-N

Compound name

N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]-2-(3-imidazol-1-ylpropylamino)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]+	666.19278	240.2
[M+Na]+	688.17472	250.9
[M-H]-	664.17822	244.8
[M+NH4]+	683.21932	234.3
[M+K]+	704.14866	237.8
[M+H-H2O]+	648.18276	225.5
[M+HCOO]-	710.18370	240.6
[M+CH3COO]-	724.19935	242.3
[M+Na-2H]-	686.16017	236.2
[M]+	665.18495	244.1
[M]-	665.18605	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.19278

240.2

[M+Na]+

688.17472

250.9

[M-H]-

664.17822

244.8

[M+NH4]+

683.21932

234.3

[M+K]+

704.14866

237.8

[M+H-H2O]+

648.18276

225.5

[M+HCOO]-

710.18370

240.6

[M+CH3COO]-

724.19935

242.3

[M+Na-2H]-

686.16017

236.2

[M]+

665.18495

244.1

[M]-

665.18605

244.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe