PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(thiazol-2-ylmethylamino)but-1-ynyl]phenyl]acetamide (C27H25Cl2N7OS2)

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=NC=CS5

InChI

InChI=1S/C27H25Cl2N7OS2/c1-27(2,31-15-25-30-11-12-38-25)10-9-17-3-7-22(20(28)13-17)32-24(37)16-39-26-33-34-35-36(26)23-8-6-19(14-21(23)29)18-4-5-18/h3,6-8,11-14,18,31H,4-5,15-16H2,1-2H3,(H,32,37)

InChIKey

IEJMVHOFSPPARB-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(1,3-thiazol-2-ylmethylamino)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]+	598.10121	225.2
[M+Na]+	620.08315	240.0
[M-H]-	596.08665	231.9
[M+NH4]+	615.12775	224.4
[M+K]+	636.05709	227.0
[M+H-H2O]+	580.09119	213.1
[M+HCOO]-	642.09213	223.9
[M+CH3COO]-	656.10778	230.0
[M+Na-2H]-	618.06860	221.4
[M]+	597.09338	229.4
[M]-	597.09448	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.10121

225.2

[M+Na]+

620.08315

240.0

[M-H]-

596.08665

231.9

[M+NH4]+

615.12775

224.4

[M+K]+

636.05709

227.0

[M+H-H2O]+

580.09119

213.1

[M+HCOO]-

642.09213

223.9

[M+CH3COO]-

656.10778

230.0

[M+Na-2H]-

618.06860

221.4

[M]+

597.09338

229.4

[M]-

597.09448

229.4

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(thiazol-2-ylmethylamino)but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe