CID 3071122

Benzoic acid, 4-(((1-methyl-5-(4-methylbenzoyl)-1h-pyrrol-2-yl)acetyl)amino)-, ethyl ester

Structural Information

Molecular Formula
C24H24N2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2=CC=C(N2C)C(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C24H24N2O4/c1-4-30-24(29)18-9-11-19(12-10-18)25-22(27)15-20-13-14-21(26(20)3)23(28)17-7-5-16(2)6-8-17/h5-14H,4,15H2,1-3H3,(H,25,27)
InChIKey
ILIYQAMHUPBRHY-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1736 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.180876 198.5
[M+Na]+ 427.162818 203.9
[M-H]- 403.166324 207.2
[M+NH4]+ 422.207423 208.9
[M+K]+ 443.136758 199.8
[M+H-H2O]+ 387.170860 188.6
[M+HCOO]- 449.171801 219.5
[M+CH3COO]- 463.187451 227.1
[M+Na-2H]- 425.148266 195.5
[M]+ 404.17305142 202.1
[M]- 404.17414858 202.1
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.