CID 497335

1h-pyrrole-2-carboxylic acid, 1-[[2-[[(4-acetyl-1-piperazinyl)acetyl]amino]-5-chlorophenyl]sulfonyl]-, ethyl ester

Structural Information

Molecular Formula
C21H25ClN4O6S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CN3CCN(CC3)C(=O)C
InChI
InChI=1S/C21H25ClN4O6S/c1-3-32-21(29)18-5-4-8-26(18)33(30,31)19-13-16(22)6-7-17(19)23-20(28)14-24-9-11-25(12-10-24)15(2)27/h4-8,13H,3,9-12,14H2,1-2H3,(H,23,28)
InChIKey
PRQFLBIIODVVFZ-UHFFFAOYSA-N
Compound name
ethyl 1-[2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-5-chlorophenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.11835 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12563 211.6
[M+Na]+ 519.10757 216.2
[M-H]- 495.11107 217.5
[M+NH4]+ 514.15217 216.8
[M+K]+ 535.08151 212.0
[M+H-H2O]+ 479.11561 203.0
[M+HCOO]- 541.11655 216.7
[M+CH3COO]- 555.13220 234.7
[M+Na-2H]- 517.09302 207.9
[M]+ 496.11780 216.5
[M]- 496.11890 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.