PubChemLite - 1h-pyrrole-2-carboxylic acid, 4-[[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]benzoyl]amino]-1-methyl- (C26H25Cl2N7O4S)

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)NC4=CN(C(=C4)C(=O)O)C)Cl)Cl

InChI

InChI=1S/C26H25Cl2N7O4S/c1-26(2,3)15-6-8-20(18(28)10-15)35-25(31-32-33-35)40-13-22(36)30-19-7-5-14(9-17(19)27)23(37)29-16-11-21(24(38)39)34(4)12-16/h5-12H,13H2,1-4H3,(H,29,37)(H,30,36)(H,38,39)

InChIKey

DCHFLLKYZQSLON-UHFFFAOYSA-N

Compound name

4-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]amino]-1-methylpyrrole-2-carboxylic 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]+	602.11385	235.8
[M+Na]+	624.09579	243.8
[M-H]-	600.09929	243.9
[M+NH4]+	619.14039	236.8
[M+K]+	640.06973	237.3
[M+H-H2O]+	584.10383	226.6
[M+HCOO]-	646.10477	238.3
[M+CH3COO]-	660.12042	255.3
[M+Na-2H]-	622.08124	230.9
[M]+	601.10602	245.6
[M]-	601.10712	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.11385

235.8

[M+Na]+

624.09579

243.8

[M-H]-

600.09929

243.9

[M+NH4]+

619.14039

236.8

[M+K]+

640.06973

237.3

[M+H-H2O]+

584.10383

226.6

[M+HCOO]-

646.10477

238.3

[M+CH3COO]-

660.12042

255.3

[M+Na-2H]-

622.08124

230.9

[M]+

601.10602

245.6

[M]-

601.10712

245.6

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

1h-pyrrole-2-carboxylic acid, 4-[[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]benzoyl]amino]-1-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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