PubChemLite - 3-butynoic acid, 4-[4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-3-methylphenyl]-2,2-dimethyl- (C26H28ClN5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C#CC(C)(C)C(=O)O)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl

InChI

InChI=1S/C26H28ClN5O3S/c1-16-13-17(11-12-26(5,6)23(34)35)7-9-20(16)28-22(33)15-36-24-29-30-31-32(24)21-10-8-18(14-19(21)27)25(2,3)4/h7-10,13-14H,15H2,1-6H3,(H,28,33)(H,34,35)

InChIKey

MBBWWTNDLXMLCK-UHFFFAOYSA-N

Compound name

4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid

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]+	526.16744	233.2
[M+Na]+	548.14938	241.0
[M-H]-	524.15288	234.0
[M+NH4]+	543.19398	234.9
[M+K]+	564.12332	233.5
[M+H-H2O]+	508.15742	217.2
[M+HCOO]-	570.15836	231.3
[M+CH3COO]-	584.17401	243.8
[M+Na-2H]-	546.13483	227.6
[M]+	525.15961	232.5
[M]-	525.16071	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.16744

233.2

[M+Na]+

548.14938

241.0

[M-H]-

524.15288

234.0

[M+NH4]+

543.19398

234.9

[M+K]+

564.12332

233.5

[M+H-H2O]+

508.15742

217.2

[M+HCOO]-

570.15836

231.3

[M+CH3COO]-

584.17401

243.8

[M+Na-2H]-

546.13483

227.6

[M]+

525.15961

232.5

[M]-

525.16071

232.5

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

3-butynoic acid, 4-[4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-3-methylphenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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