CID 16429474

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

Structural Information

Molecular Formula
C26H21FN2O5
SMILES
CC1=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)F
InChI
InChI=1S/C26H21FN2O5/c1-15-5-6-19(12-20(15)27)23(30)21-22(17-7-9-18(10-8-17)26(33)34-2)29(25(32)24(21)31)14-16-4-3-11-28-13-16/h3-13,22,30H,14H2,1-2H3/b23-21-
InChIKey
CTRZNCWCUZFZDK-LNVKXUELSA-N
Compound name
methyl 4-[(3Z)-3-[(3-fluoro-4-methylphenyl)-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

460.14346 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15074 209.3
[M+Na]+ 483.13268 216.4
[M-H]- 459.13618 217.6
[M+NH4]+ 478.17728 215.4
[M+K]+ 499.10662 210.1
[M+H-H2O]+ 443.14072 197.5
[M+HCOO]- 505.14166 224.2
[M+CH3COO]- 519.15731 232.6
[M+Na-2H]- 481.11813 203.1
[M]+ 460.14291 208.9
[M]- 460.14401 208.9
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.