CID 44514647

1194550-65-6

Structural Information

Molecular Formula
C27H26Cl2N2O5S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)C3=C(C=C4CNCCC4=C3Cl)Cl
InChI
InChI=1S/C27H26Cl2N2O5S/c1-37(34,35)20-9-5-8-18(12-20)13-23(27(33)36-16-17-6-3-2-4-7-17)31-26(32)24-22(28)14-19-15-30-11-10-21(19)25(24)29/h2-9,12,14,23,30H,10-11,13,15-16H2,1H3,(H,31,32)/t23-/m0/s1
InChIKey
XIBUXLQPDPBDCO-QHCPKHFHSA-N
Compound name
benzyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

560.09393 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.10121 225.0
[M+Na]+ 583.08315 237.6
[M+NH4]+ 578.12775 230.1
[M+K]+ 599.05709 228.6
[M-H]- 559.08665 228.8
[M+Na-2H]- 581.06860 231.4
[M]+ 560.09338 228.8
[M]- 560.09448 228.8
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