PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(2-morpholino-2-oxo-ethoxy)but-1-ynyl]phenyl]acetamide (C30H34Cl2N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)N4CCOCC4)Cl)Cl

InChI

InChI=1S/C30H34Cl2N6O4S/c1-29(2,3)21-7-9-25(23(32)17-21)38-28(34-35-36-38)43-19-26(39)33-24-8-6-20(16-22(24)31)10-11-30(4,5)42-18-27(40)37-12-14-41-15-13-37/h6-9,16-17H,12-15,18-19H2,1-5H3,(H,33,39)

InChIKey

DKVRXALDDMIIME-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)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]+	645.18123	247.8
[M+Na]+	667.16317	253.1
[M-H]-	643.16667	249.7
[M+NH4]+	662.20777	243.3
[M+K]+	683.13711	246.5
[M+H-H2O]+	627.17121	229.8
[M+HCOO]-	689.17215	237.6
[M+CH3COO]-	703.18780	259.9
[M+Na-2H]-	665.14862	241.3
[M]+	644.17340	246.9
[M]-	644.17450	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.18123

247.8

[M+Na]+

667.16317

253.1

[M-H]-

643.16667

249.7

[M+NH4]+

662.20777

243.3

[M+K]+

683.13711

246.5

[M+H-H2O]+

627.17121

229.8

[M+HCOO]-

689.17215

237.6

[M+CH3COO]-

703.18780

259.9

[M+Na-2H]-

665.14862

241.3

[M]+

644.17340

246.9

[M]-

644.17450

246.9

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(2-morpholino-2-oxo-ethoxy)but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe