CID 15954423

Schembl7713152

Structural Information

Molecular Formula
C36H34FN3O5
SMILES
C1CNC(=O)[C@@H]1C[C@@H](/C=C/2\CCOC2=O)NC(=O)[C@H](CC3=CC=C(C=C3)F)CC(=O)C4=CC=C(N4)C5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C36H34FN3O5/c37-27-10-8-22(9-11-27)18-26(35(43)39-28(19-24-14-16-38-34(24)42)20-25-15-17-45-36(25)44)21-33(41)32-13-12-31(40-32)30-7-3-5-23-4-1-2-6-29(23)30/h1-13,20,24,26,28,40H,14-19,21H2,(H,38,42)(H,39,43)/b25-20+/t24-,26+,28-/m0/s1
InChIKey
PLSHYCDJXFGJRD-RKPOISKASA-N
Compound name
(2R)-2-[(4-fluorophenyl)methyl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxo-N-[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

607.2482 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.25548 240.3
[M+Na]+ 630.23742 239.7
[M-H]- 606.24092 251.1
[M+NH4]+ 625.28202 241.2
[M+K]+ 646.21136 234.0
[M+H-H2O]+ 590.24546 230.4
[M+HCOO]- 652.24640 249.9
[M+CH3COO]- 666.26205 243.5
[M+Na-2H]- 628.22287 228.4
[M]+ 607.24765 235.9
[M]- 607.24875 235.9
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

patents stripe