PubChemLite - 2-[[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-benzoyl]amino]-3-hydroxy-propanoic acid (C23H24Cl2N6O5S)

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)NC(CO)C(=O)O)Cl)Cl

InChI

InChI=1S/C23H24Cl2N6O5S/c1-23(2,3)13-5-7-18(15(25)9-13)31-22(28-29-30-31)37-11-19(33)26-16-6-4-12(8-14(16)24)20(34)27-17(10-32)21(35)36/h4-9,17,32H,10-11H2,1-3H3,(H,26,33)(H,27,34)(H,35,36)

InChIKey

ARBPBCDJLKZESX-UHFFFAOYSA-N

Compound name

2-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]amino]-3-hydroxypropanoic 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]+	567.09788	221.4
[M+Na]+	589.07982	226.3
[M-H]-	565.08332	224.7
[M+NH4]+	584.12442	222.2
[M+K]+	605.05376	220.7
[M+H-H2O]+	549.08786	213.4
[M+HCOO]-	611.08880	220.8
[M+CH3COO]-	625.10445	247.6
[M+Na-2H]-	587.06527	218.3
[M]+	566.09005	228.4
[M]-	566.09115	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.09788

221.4

[M+Na]+

589.07982

226.3

[M-H]-

565.08332

224.7

[M+NH4]+

584.12442

222.2

[M+K]+

605.05376

220.7

[M+H-H2O]+

549.08786

213.4

[M+HCOO]-

611.08880

220.8

[M+CH3COO]-

625.10445

247.6

[M+Na-2H]-

587.06527

218.3

[M]+

566.09005

228.4

[M]-

566.09115

228.4

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-benzoyl]amino]-3-hydroxy-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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