PubChemLite - 2-[[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]sulfonylamino]acetic acid (C21H22Cl2N6O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)NCC(=O)O)Cl)Cl

InChI

InChI=1S/C21H22Cl2N6O5S2/c1-21(2,3)12-4-7-17(15(23)8-12)29-20(26-27-28-29)35-11-18(30)25-16-6-5-13(9-14(16)22)36(33,34)24-10-19(31)32/h4-9,24H,10-11H2,1-3H3,(H,25,30)(H,31,32)

InChIKey

NKEIZABUOIUCNV-UHFFFAOYSA-N

Compound name

2-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]sulfonylamino]acetic 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]+	573.05428	223.4
[M+Na]+	595.03622	230.0
[M-H]-	571.03972	227.6
[M+NH4]+	590.08082	225.0
[M+K]+	611.01016	223.0
[M+H-H2O]+	555.04426	216.3
[M+HCOO]-	617.04520	220.2
[M+CH3COO]-	631.06085	245.9
[M+Na-2H]-	593.02167	223.6
[M]+	572.04645	231.2
[M]-	572.04755	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.05428

223.4

[M+Na]+

595.03622

230.0

[M-H]-

571.03972

227.6

[M+NH4]+

590.08082

225.0

[M+K]+

611.01016

223.0

[M+H-H2O]+

555.04426

216.3

[M+HCOO]-

617.04520

220.2

[M+CH3COO]-

631.06085

245.9

[M+Na-2H]-

593.02167

223.6

[M]+

572.04645

231.2

[M]-

572.04755

231.2

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

2-[[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]sulfonylamino]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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