PubChemLite - Acetamide, 2-[[1-[2-chloro-5-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[3-methyl-3-[[2-[(1-oxido-4-pyridinyl)amino]acetyl]amino]-1-butynyl]phenyl]- (C31H32Cl2N8O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)NC(=O)CN=C4C=CN(C=C4)O)Cl

InChI

InChI=1S/C31H32Cl2N8O3S/c1-30(2,3)21-7-8-23(32)26(17-21)41-29(37-38-39-41)45-19-28(43)35-25-9-6-20(16-24(25)33)10-13-31(4,5)36-27(42)18-34-22-11-14-40(44)15-12-22/h6-9,11-12,14-17,44H,18-19H2,1-5H3,(H,35,43)(H,36,42)

InChIKey

ACFAOPVJZVPWAE-UHFFFAOYSA-N

Compound name

N-[4-[4-[[2-[1-(5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]-2-[(1-hydroxypyridin-4-ylidene)amino]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]+	667.17678	260.9
[M+Na]+	689.15872	266.9
[M-H]-	665.16222	263.0
[M+NH4]+	684.20332	256.3
[M+K]+	705.13266	258.5
[M+H-H2O]+	649.16676	242.7
[M+HCOO]-	711.16770	255.9
[M+CH3COO]-	725.18335	268.0
[M+Na-2H]-	687.14417	256.6
[M]+	666.16895	260.5
[M]-	666.17005	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.17678

260.9

[M+Na]+

689.15872

266.9

[M-H]-

665.16222

263.0

[M+NH4]+

684.20332

256.3

[M+K]+

705.13266

258.5

[M+H-H2O]+

649.16676

242.7

[M+HCOO]-

711.16770

255.9

[M+CH3COO]-

725.18335

268.0

[M+Na-2H]-

687.14417

256.6

[M]+

666.16895

260.5

[M]-

666.17005

260.5

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

Acetamide, 2-[[1-[2-chloro-5-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[3-methyl-3-[[2-[(1-oxido-4-pyridinyl)amino]acetyl]amino]-1-butynyl]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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