PubChemLite - .beta.-alanine, n-[[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenoxy]acetyl]- (C24H26Cl2N6O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCCC(=O)O)Cl)Cl

InChI

InChI=1S/C24H26Cl2N6O5S/c1-24(2,3)14-4-7-19(17(26)10-14)32-23(29-30-31-32)38-13-21(34)28-18-6-5-15(11-16(18)25)37-12-20(33)27-9-8-22(35)36/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,27,33)(H,28,34)(H,35,36)

InChIKey

LHVUCKMOXDLZOZ-UHFFFAOYSA-N

Compound name

3-[[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]amino]propanoic 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]+	581.11354	228.0
[M+Na]+	603.09548	233.2
[M-H]-	579.09898	232.0
[M+NH4]+	598.14008	228.8
[M+K]+	619.06942	227.2
[M+H-H2O]+	563.10352	218.9
[M+HCOO]-	625.10446	229.2
[M+CH3COO]-	639.12011	251.2
[M+Na-2H]-	601.08093	225.3
[M]+	580.10571	237.2
[M]-	580.10681	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.11354

228.0

[M+Na]+

603.09548

233.2

[M-H]-

579.09898

232.0

[M+NH4]+

598.14008

228.8

[M+K]+

619.06942

227.2

[M+H-H2O]+

563.10352

218.9

[M+HCOO]-

625.10446

229.2

[M+CH3COO]-

639.12011

251.2

[M+Na-2H]-

601.08093

225.3

[M]+

580.10571

237.2

[M]-

580.10681

237.2

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

.beta.-alanine, n-[[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenoxy]acetyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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