CID 497331

Ethyl 1-[5-chloro-2-[[2-[1-(hydroxymethyl)propylamino]acetyl]amino]phenyl]sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C19H24ClN3O6S
SMILES
CCC(CO)NCC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)N2C=CC=C2C(=O)OCC
InChI
InChI=1S/C19H24ClN3O6S/c1-3-14(12-24)21-11-18(25)22-15-8-7-13(20)10-17(15)30(27,28)23-9-5-6-16(23)19(26)29-4-2/h5-10,14,21,24H,3-4,11-12H2,1-2H3,(H,22,25)
InChIKey
LHAZYTLDKDZFCZ-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[[2-(1-hydroxybutan-2-ylamino)acetyl]amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.10742 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.11470 203.8
[M+Na]+ 480.09664 208.4
[M-H]- 456.10014 208.2
[M+NH4]+ 475.14124 212.7
[M+K]+ 496.07058 204.1
[M+H-H2O]+ 440.10468 196.8
[M+HCOO]- 502.10562 214.2
[M+CH3COO]- 516.12127 229.2
[M+Na-2H]- 478.08209 201.9
[M]+ 457.10687 211.4
[M]- 457.10797 211.4
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.