PubChemLite - 1h-pyrrole-2-carboxylic acid, 1-[[5-chloro-2-[[[[2-(4-morpholinyl)ethyl]amino]acetyl]amino]phenyl]sulfonyl]-, ethyl ester (C21H27ClN4O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CNCCN3CCOCC3

InChI

InChI=1S/C21H27ClN4O6S/c1-2-32-21(28)18-4-3-8-26(18)33(29,30)19-14-16(22)5-6-17(19)24-20(27)15-23-7-9-25-10-12-31-13-11-25/h3-6,8,14,23H,2,7,9-13,15H2,1H3,(H,24,27)

InChIKey

FFBAYWWJWNFCJV-UHFFFAOYSA-N

Compound name

ethyl 1-[5-chloro-2-[[2-(2-morpholin-4-ylethylamino)acetyl]amino]phenyl]sulfonylpyrrole-2-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]+	499.14125	213.8
[M+Na]+	521.12319	216.8
[M-H]-	497.12669	220.9
[M+NH4]+	516.16779	218.5
[M+K]+	537.09713	213.5
[M+H-H2O]+	481.13123	204.9
[M+HCOO]-	543.13217	221.2
[M+CH3COO]-	557.14782	236.8
[M+Na-2H]-	519.10864	212.8
[M]+	498.13342	218.9
[M]-	498.13452	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.14125

213.8

[M+Na]+

521.12319

216.8

[M-H]-

497.12669

220.9

[M+NH4]+

516.16779

218.5

[M+K]+

537.09713

213.5

[M+H-H2O]+

481.13123

204.9

[M+HCOO]-

543.13217

221.2

[M+CH3COO]-

557.14782

236.8

[M+Na-2H]-

519.10864

212.8

[M]+

498.13342

218.9

[M]-

498.13452

218.9

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, 1-[[5-chloro-2-[[[[2-(4-morpholinyl)ethyl]amino]acetyl]amino]phenyl]sulfonyl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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