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]phenoxy]acetyl]amino]-1-methyl- (C27H27Cl2N7O5S)

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

InChI

InChI=1S/C27H27Cl2N7O5S/c1-27(2,3)15-5-8-21(19(29)9-15)36-26(32-33-34-36)42-14-24(38)31-20-7-6-17(11-18(20)28)41-13-23(37)30-16-10-22(25(39)40)35(4)12-16/h5-12H,13-14H2,1-4H3,(H,30,37)(H,31,38)(H,39,40)

InChIKey

LKGBSQRIPJZPEX-UHFFFAOYSA-N

Compound name

4-[[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]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]+	632.12438	240.4
[M+Na]+	654.10632	247.5
[M-H]-	630.10982	248.4
[M+NH4]+	649.15092	240.1
[M+K]+	670.08026	241.7
[M+H-H2O]+	614.11436	231.2
[M+HCOO]-	676.11530	242.8
[M+CH3COO]-	690.13095	260.1
[M+Na-2H]-	652.09177	235.8
[M]+	631.11655	251.7
[M]-	631.11765	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.12438

240.4

[M+Na]+

654.10632

247.5

[M-H]-

630.10982

248.4

[M+NH4]+

649.15092

240.1

[M+K]+

670.08026

241.7

[M+H-H2O]+

614.11436

231.2

[M+HCOO]-

676.11530

242.8

[M+CH3COO]-

690.13095

260.1

[M+Na-2H]-

652.09177

235.8

[M]+

631.11655

251.7

[M]-

631.11765

251.7

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]phenoxy]acetyl]amino]-1-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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