CID 9962675

Pyrrophenone

Structural Information

Molecular Formula
C49H37F2N3O5S2
SMILES
C1[C@H](CN([C@@H]1CNC(=O)C2=CC=C(C=C2)/C=C/3\C(=O)NC(=O)S3)C(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)F)F)SC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C49H37F2N3O5S2/c50-36-24-25-41(42(51)27-36)44(55)39-18-10-11-19-40(39)47(58)54-30-38(28-37(54)29-52-45(56)32-22-20-31(21-23-32)26-43-46(57)53-48(59)60-43)61-49(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-27,37-38H,28-30H2,(H,52,56)(H,53,57,59)/b43-26+/t37-,38+/m0/s1
InChIKey
XSCZRVUQXBBTRO-MKNPRXRUSA-N
Compound name
N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl]-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

46
Patents

849.2143 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.22158 282.9
[M+Na]+ 872.20352 282.2
[M-H]- 848.20702 297.5
[M+NH4]+ 867.24812 273.8
[M+K]+ 888.17746 274.2
[M+H-H2O]+ 832.21156 270.7
[M+HCOO]- 894.21250 282.3
[M+CH3COO]- 908.22815 281.7
[M+Na-2H]- 870.18897 273.5
[M]+ 849.21375 278.5
[M]- 849.21485 278.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe