CID 44514948

1194550-67-8

Structural Information

Molecular Formula
C36H30Cl2N2O7S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)C3=C(C=C4CN(CCC4=C3Cl)C(=O)C5=CC6=C(C=C5)C=CO6)Cl
InChI
InChI=1S/C36H30Cl2N2O7S/c1-48(44,45)27-9-5-8-23(16-27)17-30(36(43)47-21-22-6-3-2-4-7-22)39-34(41)32-29(37)18-26-20-40(14-12-28(26)33(32)38)35(42)25-11-10-24-13-15-46-31(24)19-25/h2-11,13,15-16,18-19,30H,12,14,17,20-21H2,1H3,(H,39,41)/t30-/m0/s1
InChIKey
CWMBPRWSUXTRTQ-PMERELPUSA-N
Compound name
benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

704.11505 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.12233 256.7
[M+Na]+ 727.10427 271.1
[M+NH4]+ 722.14887 261.1
[M+K]+ 743.07821 263.4
[M-H]- 703.10777 264.1
[M+Na-2H]- 725.08972 263.7
[M]+ 704.11450 261.9
[M]- 704.11560 261.9
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