CID 499938

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

Structural Information

Molecular Formula
C25H27NO5S
SMILES
CCOC(=O)C1=CC=CC=C1SCC(CN2C=C(C(=C2)C(=O)OCC)C3=CC=CC=C3)O
InChI
InChI=1S/C25H27NO5S/c1-3-30-24(28)20-12-8-9-13-23(20)32-17-19(27)14-26-15-21(18-10-6-5-7-11-18)22(16-26)25(29)31-4-2/h5-13,15-16,19,27H,3-4,14,17H2,1-2H3
InChIKey
UWEWCIMKZWTZLL-UHFFFAOYSA-N
Compound name
ethyl 1-[3-(2-ethoxycarbonylphenyl)sulfanyl-2-hydroxypropyl]-4-phenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.16098 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.16826 210.8
[M+Na]+ 476.15020 215.0
[M-H]- 452.15370 217.6
[M+NH4]+ 471.19480 219.3
[M+K]+ 492.12414 210.5
[M+H-H2O]+ 436.15824 201.5
[M+HCOO]- 498.15918 224.2
[M+CH3COO]- 512.17483 227.4
[M+Na-2H]- 474.13565 205.3
[M]+ 453.16043 217.7
[M]- 453.16153 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.