CID 44514948

Benzyl (s)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate

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

41
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 256.9
[M+Na]+ 727.10427 261.2
[M-H]- 703.10777 269.5
[M+NH4]+ 722.14887 256.9
[M+K]+ 743.07821 258.3
[M+H-H2O]+ 687.11231 247.9
[M+HCOO]- 749.11325 256.5
[M+CH3COO]- 763.12890 260.9
[M+Na-2H]- 725.08972 255.1
[M]+ 704.11450 267.8
[M]- 704.11560 267.8
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