PubChemLite - 2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]-n-(3-pyridylmethyl)acetamide (C26H23Cl2N7O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)OCC(=O)NCC5=CN=CC=C5)Cl)Cl

InChI

InChI=1S/C26H23Cl2N7O3S/c27-20-11-19(38-14-24(36)30-13-16-2-1-9-29-12-16)6-7-22(20)31-25(37)15-39-26-32-33-34-35(26)23-8-5-18(10-21(23)28)17-3-4-17/h1-2,5-12,17H,3-4,13-15H2,(H,30,36)(H,31,37)

InChIKey

BIAWVMVZAJCJPV-UHFFFAOYSA-N

Compound name

2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]-N-(pyridin-3-ylmethyl)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]+	584.10328	222.0
[M+Na]+	606.08522	229.5
[M-H]-	582.08872	230.4
[M+NH4]+	601.12982	217.4
[M+K]+	622.05916	220.0
[M+H-H2O]+	566.09326	211.2
[M+HCOO]-	628.09420	227.3
[M+CH3COO]-	642.10985	226.7
[M+Na-2H]-	604.07067	220.3
[M]+	583.09545	230.9
[M]-	583.09655	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.10328

222.0

[M+Na]+

606.08522

229.5

[M-H]-

582.08872

230.4

[M+NH4]+

601.12982

217.4

[M+K]+

622.05916

220.0

[M+H-H2O]+

566.09326

211.2

[M+HCOO]-

628.09420

227.3

[M+CH3COO]-

642.10985

226.7

[M+Na-2H]-

604.07067

220.3

[M]+

583.09545

230.9

[M]-

583.09655

230.9

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

2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]-n-(3-pyridylmethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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