PubChemLite - 1h-pyrrole-3-carboxamide, n-(1,1-dimethylethyl)-1-[3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxypropyl]-4-phenyl- (C29H37N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1=CC=CC=C1SCC(CN2C=C(C(=C2)C(=O)NC(C)(C)C)C3=CC=CC=C3)O

InChI

InChI=1S/C29H37N3O3S/c1-28(2,3)30-26(34)22-14-10-11-15-25(22)36-19-21(33)16-32-17-23(20-12-8-7-9-13-20)24(18-32)27(35)31-29(4,5)6/h7-15,17-18,21,33H,16,19H2,1-6H3,(H,30,34)(H,31,35)

InChIKey

ISPQFTWNCVJWLT-UHFFFAOYSA-N

Compound name

N-tert-butyl-1-[3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxypropyl]-4-phenylpyrrole-3-carboxamide

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]+	508.26283	226.7
[M+Na]+	530.24477	228.3
[M-H]-	506.24827	233.2
[M+NH4]+	525.28937	232.7
[M+K]+	546.21871	223.3
[M+H-H2O]+	490.25281	217.8
[M+HCOO]-	552.25375	237.2
[M+CH3COO]-	566.26940	244.8
[M+Na-2H]-	528.23022	223.7
[M]+	507.25500	229.7
[M]-	507.25610	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.26283

226.7

[M+Na]+

530.24477

228.3

[M-H]-

506.24827

233.2

[M+NH4]+

525.28937

232.7

[M+K]+

546.21871

223.3

[M+H-H2O]+

490.25281

217.8

[M+HCOO]-

552.25375

237.2

[M+CH3COO]-

566.26940

244.8

[M+Na-2H]-

528.23022

223.7

[M]+

507.25500

229.7

[M]-

507.25610

229.7

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

1h-pyrrole-3-carboxamide, n-(1,1-dimethylethyl)-1-[3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxypropyl]-4-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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