PubChemLite - Acetamide, n-[4-[[(4,5-dimethyl-2-oxazolyl)amino]sulfonyl]phenyl]-2-[[1-(2,4,6-trimethylphenyl)-1h-tetrazol-5-yl]thio]- (C23H25N7O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC(=C(O4)C)C)C

InChI

InChI=1S/C23H25N7O4S2/c1-13-10-14(2)21(15(3)11-13)30-23(26-28-29-30)35-12-20(31)25-18-6-8-19(9-7-18)36(32,33)27-22-24-16(4)17(5)34-22/h6-11H,12H2,1-5H3,(H,24,27)(H,25,31)

InChIKey

PUALQZQBFMQOBI-UHFFFAOYSA-N

Compound name

N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

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]+	528.14818	225.1
[M+Na]+	550.13012	236.2
[M-H]-	526.13362	235.3
[M+NH4]+	545.17472	227.7
[M+K]+	566.10406	229.5
[M+H-H2O]+	510.13816	217.1
[M+HCOO]-	572.13910	235.8
[M+CH3COO]-	586.15475	246.1
[M+Na-2H]-	548.11557	222.7
[M]+	527.14035	234.6
[M]-	527.14145	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.14818

225.1

[M+Na]+

550.13012

236.2

[M-H]-

526.13362

235.3

[M+NH4]+

545.17472

227.7

[M+K]+

566.10406

229.5

[M+H-H2O]+

510.13816

217.1

[M+HCOO]-

572.13910

235.8

[M+CH3COO]-

586.15475

246.1

[M+Na-2H]-

548.11557

222.7

[M]+

527.14035

234.6

[M]-

527.14145

234.6

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

Acetamide, n-[4-[[(4,5-dimethyl-2-oxazolyl)amino]sulfonyl]phenyl]-2-[[1-(2,4,6-trimethylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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