CID 15954419

Schembl7712639

Structural Information

Molecular Formula
C31H31FN4O5
SMILES
C1CNC(=O)[C@@H]1C[C@@H](/C=C/2\CCOC2=O)NC(=O)[C@H](CC3=CC=C(C=C3)F)NC(=O)C4=CC=C(N4)C5=CC=CC=C5
InChI
InChI=1S/C31H31FN4O5/c32-23-8-6-19(7-9-23)16-27(36-29(38)26-11-10-25(35-26)20-4-2-1-3-5-20)30(39)34-24(17-21-12-14-33-28(21)37)18-22-13-15-41-31(22)40/h1-11,18,21,24,27,35H,12-17H2,(H,33,37)(H,34,39)(H,36,38)/b22-18+/t21-,24-,27-/m0/s1
InChIKey
HZDNPHIDHFIWPR-VLHDJVOXSA-N
Compound name
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

558.22784 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.23512 227.4
[M+Na]+ 581.21706 225.3
[M-H]- 557.22056 237.3
[M+NH4]+ 576.26166 229.1
[M+K]+ 597.19100 221.0
[M+H-H2O]+ 541.22510 217.3
[M+HCOO]- 603.22604 239.0
[M+CH3COO]- 617.24169 249.2
[M+Na-2H]- 579.20251 216.6
[M]+ 558.22729 220.3
[M]- 558.22839 220.3
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