CID 16429347

Methyl 4-[3-(3,4-dimethoxybenzoyl)-4-hydroxy-5-oxo-1-(3-pyridinylmethyl)-2,5-dihydro-1h-pyrrol-2-yl]benzoate

Structural Information

Molecular Formula
C27H24N2O7
SMILES
COC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)C(=O)OC)/O)OC
InChI
InChI=1S/C27H24N2O7/c1-34-20-11-10-19(13-21(20)35-2)24(30)22-23(17-6-8-18(9-7-17)27(33)36-3)29(26(32)25(22)31)15-16-5-4-12-28-14-16/h4-14,23,30H,15H2,1-3H3/b24-22-
InChIKey
KCRNCSFUWMPCQT-GYHWCHFESA-N
Compound name
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.15836 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.16564 214.6
[M+Na]+ 511.14758 220.4
[M-H]- 487.15108 224.1
[M+NH4]+ 506.19218 219.3
[M+K]+ 527.12152 216.3
[M+H-H2O]+ 471.15562 203.2
[M+HCOO]- 533.15656 230.4
[M+CH3COO]- 547.17221 237.4
[M+Na-2H]- 509.13303 209.1
[M]+ 488.15781 218.2
[M]- 488.15891 218.2
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.