PubChemLite - .beta.-alanine, n-[[[3-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]oxy]acetyl]- (C29H32Cl2N6O5S)

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#CC(C)(C)OCC(=O)NCCC(=O)O)Cl)Cl

InChI

InChI=1S/C29H32Cl2N6O5S/c1-28(2,3)19-7-9-23(21(31)15-19)37-27(34-35-36-37)43-17-25(39)33-22-8-6-18(14-20(22)30)10-12-29(4,5)42-16-24(38)32-13-11-26(40)41/h6-9,14-15H,11,13,16-17H2,1-5H3,(H,32,38)(H,33,39)(H,40,41)

InChIKey

LLDVPROWYQDSMS-UHFFFAOYSA-N

Compound name

3-[[2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxyacetyl]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]+	647.16048	251.4
[M+Na]+	669.14242	256.2
[M-H]-	645.14592	251.7
[M+NH4]+	664.18702	248.8
[M+K]+	685.11636	250.2
[M+H-H2O]+	629.15046	235.7
[M+HCOO]-	691.15140	245.2
[M+CH3COO]-	705.16705	261.9
[M+Na-2H]-	667.12787	245.9
[M]+	646.15265	253.4
[M]-	646.15375	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.16048

251.4

[M+Na]+

669.14242

256.2

[M-H]-

645.14592

251.7

[M+NH4]+

664.18702

248.8

[M+K]+

685.11636

250.2

[M+H-H2O]+

629.15046

235.7

[M+HCOO]-

691.15140

245.2

[M+CH3COO]-

705.16705

261.9

[M+Na-2H]-

667.12787

245.9

[M]+

646.15265

253.4

[M]-

646.15375

253.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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