CID 6478573

(3s,4as,8as)-2-[(e,2s,3r)-3-benzyl-2-hydroxy-5-[[(2s)-2-(methanesulfonamido)-3-(2-naphthylsulfinyl)propanoyl]amino]pent-4-enyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C40H54N4O6S2
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)/C=C/NC(=O)[C@@H](CS(=O)C4=CC5=CC=CC=C5C=C4)NS(=O)(=O)C)O
InChI
InChI=1S/C40H54N4O6S2/c1-40(2,3)42-39(47)36-24-31-16-10-11-17-33(31)25-44(36)26-37(45)32(22-28-12-6-5-7-13-28)20-21-41-38(46)35(43-52(4,49)50)27-51(48)34-19-18-29-14-8-9-15-30(29)23-34/h5-9,12-15,18-21,23,31-33,35-37,43,45H,10-11,16-17,22,24-27H2,1-4H3,(H,41,46)(H,42,47)/b21-20+/t31-,32-,33+,35+,36-,37+,51?/m0/s1
InChIKey
HRHIOLNQMDQLNX-NKZCAWQNSA-N
Compound name
(3S,4aS,8aS)-2-[(E,2S,3R)-3-benzyl-2-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3-naphthalen-2-ylsulfinylpropanoyl]amino]pent-4-enyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.34845 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.35573 255.0
[M+Na]+ 773.33767 245.7
[M-H]- 749.34117 255.6
[M+NH4]+ 768.38227 248.5
[M+K]+ 789.31161 242.5
[M+H-H2O]+ 733.34571 246.1
[M+HCOO]- 795.34665 247.6
[M+CH3COO]- 809.36230 288.3
[M+Na-2H]- 771.32312 257.0
[M]+ 750.34790 251.8
[M]- 750.34900 251.8
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

No patent data available for this compound.