PubChemLite - 1h-pyrrole-3-carboxylic acid, 1-[3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxypropyl]-4-phenyl-, ethyl ester (C27H32N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN(C=C1C2=CC=CC=C2)CC(CSC3=CC=CC=C3C(=O)NC(C)(C)C)O

InChI

InChI=1S/C27H32N2O4S/c1-5-33-26(32)23-17-29(16-22(23)19-11-7-6-8-12-19)15-20(30)18-34-24-14-10-9-13-21(24)25(31)28-27(2,3)4/h6-14,16-17,20,30H,5,15,18H2,1-4H3,(H,28,31)

InChIKey

MXBILHRKBTZICX-UHFFFAOYSA-N

Compound name

ethyl 1-[3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxypropyl]-4-phenylpyrrole-3-carboxylate

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]+	481.21556	219.5
[M+Na]+	503.19750	222.5
[M-H]-	479.20100	226.2
[M+NH4]+	498.24210	226.8
[M+K]+	519.17144	217.5
[M+H-H2O]+	463.20554	210.4
[M+HCOO]-	525.20648	231.5
[M+CH3COO]-	539.22213	236.1
[M+Na-2H]-	501.18295	215.1
[M]+	480.20773	224.5
[M]-	480.20883	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.21556

219.5

[M+Na]+

503.19750

222.5

[M-H]-

479.20100

226.2

[M+NH4]+

498.24210

226.8

[M+K]+

519.17144

217.5

[M+H-H2O]+

463.20554

210.4

[M+HCOO]-

525.20648

231.5

[M+CH3COO]-

539.22213

236.1

[M+Na-2H]-

501.18295

215.1

[M]+

480.20773

224.5

[M]-

480.20883

224.5

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

1h-pyrrole-3-carboxylic acid, 1-[3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxypropyl]-4-phenyl-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe