PubChemLite - 2-[[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-benzoyl]amino]-4-methylsulfanyl-butanoic acid (C25H28Cl2N6O4S2)

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(CCSC)C(=O)O)Cl)Cl

InChI

InChI=1S/C25H28Cl2N6O4S2/c1-25(2,3)15-6-8-20(17(27)12-15)33-24(30-31-32-33)39-13-21(34)28-18-7-5-14(11-16(18)26)22(35)29-19(23(36)37)9-10-38-4/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,28,34)(H,29,35)(H,36,37)

InChIKey

LKQKCFZJWJOEFF-UHFFFAOYSA-N

Compound name

2-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]amino]-4-methylsulfanylbutanoic 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]+	611.10634	229.9
[M+Na]+	633.08828	234.3
[M-H]-	609.09178	233.5
[M+NH4]+	628.13288	230.2
[M+K]+	649.06222	227.1
[M+H-H2O]+	593.09632	222.5
[M+HCOO]-	655.09726	225.0
[M+CH3COO]-	669.11291	255.6
[M+Na-2H]-	631.07373	226.0
[M]+	610.09851	238.3
[M]-	610.09961	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.10634

229.9

[M+Na]+

633.08828

234.3

[M-H]-

609.09178

233.5

[M+NH4]+

628.13288

230.2

[M+K]+

649.06222

227.1

[M+H-H2O]+

593.09632

222.5

[M+HCOO]-

655.09726

225.0

[M+CH3COO]-

669.11291

255.6

[M+Na-2H]-

631.07373

226.0

[M]+

610.09851

238.3

[M]-

610.09961

238.3

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]-4-methylsulfanyl-butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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