PubChemLite - Schembl9911392 (C30H28Cl2N6O3S)

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)OCCOC5=CC=NC=C5

InChI

InChI=1S/C30H28Cl2N6O3S/c1-30(2,41-16-15-40-23-10-13-33-14-11-23)12-9-20-3-7-26(24(31)17-20)34-28(39)19-42-29-35-36-37-38(29)27-8-6-22(18-25(27)32)21-4-5-21/h3,6-8,10-11,13-14,17-18,21H,4-5,15-16,19H2,1-2H3,(H,34,39)

InChIKey

HOLLELSQGJRAEI-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(2-pyridin-4-yloxyethoxy)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]+	623.13938	232.7
[M+Na]+	645.12132	245.3
[M-H]-	621.12482	237.7
[M+NH4]+	640.16592	228.1
[M+K]+	661.09526	232.3
[M+H-H2O]+	605.12936	217.4
[M+HCOO]-	667.13030	231.8
[M+CH3COO]-	681.14595	236.0
[M+Na-2H]-	643.10677	229.6
[M]+	622.13155	237.2
[M]-	622.13265	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.13938

232.7

[M+Na]+

645.12132

245.3

[M-H]-

621.12482

237.7

[M+NH4]+

640.16592

228.1

[M+K]+

661.09526

232.3

[M+H-H2O]+

605.12936

217.4

[M+HCOO]-

667.13030

231.8

[M+CH3COO]-

681.14595

236.0

[M+Na-2H]-

643.10677

229.6

[M]+

622.13155

237.2

[M]-

622.13265

237.2

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

Schembl9911392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe