CID 3042483

L-proline, 1-((4-fluorophenyl)methyl)-5-oxo-, (4-oxo-4h-1-benzopyran-2-yl)methyl ester

Structural Information

Molecular Formula
C22H18FNO5
SMILES
C1CC(=O)N([C@@H]1C(=O)OCC2=CC(=O)C3=CC=CC=C3O2)CC4=CC=C(C=C4)F
InChI
InChI=1S/C22H18FNO5/c23-15-7-5-14(6-8-15)12-24-18(9-10-21(24)26)22(27)28-13-16-11-19(25)17-3-1-2-4-20(17)29-16/h1-8,11,18H,9-10,12-13H2/t18-/m0/s1
InChIKey
QRXLCJXIWCWTTQ-SFHVURJKSA-N
Compound name
(4-oxochromen-2-yl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1169 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.12418 191.1
[M+Na]+ 418.10612 199.3
[M-H]- 394.10962 200.1
[M+NH4]+ 413.15072 201.9
[M+K]+ 434.08006 195.3
[M+H-H2O]+ 378.11416 180.7
[M+HCOO]- 440.11510 208.7
[M+CH3COO]- 454.13075 220.1
[M+Na-2H]- 416.09157 190.9
[M]+ 395.11635 193.2
[M]- 395.11745 193.2
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.