PubChemLite - 2-[[2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]acetyl]amino]propanoic acid (C29H32Cl2N6O5S)

Structural Information

Molecular Formula

SMILES

CC(C(=O)O)NC(=O)COC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C29H32Cl2N6O5S/c1-17(26(40)41)32-24(38)15-42-29(5,6)12-11-18-7-9-22(20(30)13-18)33-25(39)16-43-27-34-35-36-37(27)23-10-8-19(14-21(23)31)28(2,3)4/h7-10,13-14,17H,15-16H2,1-6H3,(H,32,38)(H,33,39)(H,40,41)

InChIKey

JASYSUXJSOXPKX-UHFFFAOYSA-N

Compound name

2-[[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	250.2
[M+Na]+	669.14242	254.7
[M-H]-	645.14592	250.7
[M+NH4]+	664.18702	247.6
[M+K]+	685.11636	249.3
[M+H-H2O]+	629.15046	234.9
[M+HCOO]-	691.15140	243.2
[M+CH3COO]-	705.16705	262.6
[M+Na-2H]-	667.12787	244.1
[M]+	646.15265	251.8
[M]-	646.15375	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.16048

250.2

[M+Na]+

669.14242

254.7

[M-H]-

645.14592

250.7

[M+NH4]+

664.18702

247.6

[M+K]+

685.11636

249.3

[M+H-H2O]+

629.15046

234.9

[M+HCOO]-

691.15140

243.2

[M+CH3COO]-

705.16705

262.6

[M+Na-2H]-

667.12787

244.1

[M]+

646.15265

251.8

[M]-

646.15375

251.8

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

2-[[2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]acetyl]amino]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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