PubChemLite - Schembl860814 (C30H28Cl2N6O2S)

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)NCC5=CC=CC=C5O

InChI

InChI=1S/C30H28Cl2N6O2S/c1-30(2,33-17-22-5-3-4-6-27(22)39)14-13-19-7-11-25(23(31)15-19)34-28(40)18-41-29-35-36-37-38(29)26-12-10-21(16-24(26)32)20-8-9-20/h3-7,10-12,15-16,20,33,39H,8-9,17-18H2,1-2H3,(H,34,40)

InChIKey

SJCHIMXTYBEIHG-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-[(2-hydroxyphenyl)methylamino]-3-methylbut-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]+	607.14443	230.2
[M+Na]+	629.12637	243.1
[M-H]-	605.12987	235.8
[M+NH4]+	624.17097	227.1
[M+K]+	645.10031	229.0
[M+H-H2O]+	589.13441	216.8
[M+HCOO]-	651.13535	230.2
[M+CH3COO]-	665.15100	233.9
[M+Na-2H]-	627.11182	227.3
[M]+	606.13660	232.5
[M]-	606.13770	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.14443

230.2

[M+Na]+

629.12637

243.1

[M-H]-

605.12987

235.8

[M+NH4]+

624.17097

227.1

[M+K]+

645.10031

229.0

[M+H-H2O]+

589.13441

216.8

[M+HCOO]-

651.13535

230.2

[M+CH3COO]-

665.15100

233.9

[M+Na-2H]-

627.11182

227.3

[M]+

606.13660

232.5

[M]-

606.13770

232.5

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

Schembl860814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe