CID 16429362

Methyl 4-{3-(3-fluoro-4-methoxybenzoyl)-4-hydroxy-1-[3-(4-morpholinyl)propyl]-5-oxo-2,5-dihydro-1h-pyrrol-2-yl}benzoate

Structural Information

Molecular Formula
C27H29FN2O7
SMILES
COC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)C(=O)OC)/O)F
InChI
InChI=1S/C27H29FN2O7/c1-35-21-9-8-19(16-20(21)28)24(31)22-23(17-4-6-18(7-5-17)27(34)36-2)30(26(33)25(22)32)11-3-10-29-12-14-37-15-13-29/h4-9,16,23,31H,3,10-15H2,1-2H3/b24-22-
InChIKey
BNZGQSLHGYVGEQ-GYHWCHFESA-N
Compound name
methyl 4-[(3Z)-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.19586 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.20314 221.8
[M+Na]+ 535.18508 225.1
[M-H]- 511.18858 229.2
[M+NH4]+ 530.22968 224.0
[M+K]+ 551.15902 221.7
[M+H-H2O]+ 495.19312 209.9
[M+HCOO]- 557.19406 231.5
[M+CH3COO]- 571.20971 241.7
[M+Na-2H]- 533.17053 213.4
[M]+ 512.19531 221.0
[M]- 512.19641 221.0
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.