CID 509684

N-(6-{[[(2r,3s)-3-({[(2,6-dimethylphenyl)thio]acetyl}amino)-2-hydroxy-4-phenylbutyl](isobutyl)amino]sulfonyl}-1,3-benzothiazol-2-yl)-1-(2-furylmethyl)-5-oxo-3-pyrrolidinecarboxamide

Structural Information

Molecular Formula
C41H47N5O7S3
SMILES
CC1=C(C(=CC=C1)C)SCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C5CC(=O)N(C5)CC6=CC=CO6)O
InChI
InChI=1S/C41H47N5O7S3/c1-26(2)21-46(24-35(47)34(18-29-12-6-5-7-13-29)42-37(48)25-54-39-27(3)10-8-11-28(39)4)56(51,52)32-15-16-33-36(20-32)55-41(43-33)44-40(50)30-19-38(49)45(22-30)23-31-14-9-17-53-31/h5-17,20,26,30,34-35,47H,18-19,21-25H2,1-4H3,(H,42,48)(H,43,44,50)/t30?,34-,35+/m0/s1
InChIKey
WRXOWINVEPKEQA-NSAPJXRQSA-N
Compound name
N-[6-[[(2R,3S)-3-[[2-(2,6-dimethylphenyl)sulfanylacetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.26373 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.27101 277.5
[M+Na]+ 840.25295 275.4
[M-H]- 816.25645 289.9
[M+NH4]+ 835.29755 273.2
[M+K]+ 856.22689 274.3
[M+H-H2O]+ 800.26099 273.7
[M+HCOO]- 862.26193 278.1
[M+CH3COO]- 876.27758 294.6
[M+Na-2H]- 838.23840 279.7
[M]+ 817.26318 285.8
[M]- 817.26428 285.8
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

No patent data available for this compound.