PubChemLite - 1-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-benzoyl]piperidine-4-carboxylic acid (C26H28Cl2N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)N4CCC(CC4)C(=O)O)Cl)Cl

InChI

InChI=1S/C26H28Cl2N6O4S/c1-26(2,3)17-5-7-21(19(28)13-17)34-25(30-31-32-34)39-14-22(35)29-20-6-4-16(12-18(20)27)23(36)33-10-8-15(9-11-33)24(37)38/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,29,35)(H,37,38)

InChIKey

QJJJUVATBASSTD-UHFFFAOYSA-N

Compound name

1-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]piperidine-4-carboxylic 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]+	591.13423	230.2
[M+Na]+	613.11617	235.0
[M-H]-	589.11967	235.3
[M+NH4]+	608.16077	229.3
[M+K]+	629.09011	228.3
[M+H-H2O]+	573.12421	220.1
[M+HCOO]-	635.12515	225.5
[M+CH3COO]-	649.14080	251.0
[M+Na-2H]-	611.10162	224.5
[M]+	590.12640	234.1
[M]-	590.12750	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.13423

230.2

[M+Na]+

613.11617

235.0

[M-H]-

589.11967

235.3

[M+NH4]+

608.16077

229.3

[M+K]+

629.09011

228.3

[M+H-H2O]+

573.12421

220.1

[M+HCOO]-

635.12515

225.5

[M+CH3COO]-

649.14080

251.0

[M+Na-2H]-

611.10162

224.5

[M]+

590.12640

234.1

[M]-

590.12750

234.1

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

1-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-benzoyl]piperidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe