CID 6478575

(3s,4as,8as)-2-[(e,2s,3r)-3-benzyl-2-hydroxy-5-[[(2s)-2-(methanesulfonamido)-3-(2-naphthylsulfonyl)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
C40H54N4O7S2
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)(=O)C4=CC5=CC=CC=C5C=C4)NS(=O)(=O)C)O
InChI
InChI=1S/C40H54N4O7S2/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(4,48)49)27-53(50,51)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+/m0/s1
InChIKey
JPWWOUNBFWOGNA-CRZPXOKXSA-N
Compound name
(3S,4aS,8aS)-2-[(E,2S,3R)-3-benzyl-2-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3-naphthalen-2-ylsulfonylpropanoyl]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

766.3434 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.35068 256.7
[M+Na]+ 789.33262 247.6
[M-H]- 765.33612 257.3
[M+NH4]+ 784.37722 249.5
[M+K]+ 805.30656 245.2
[M+H-H2O]+ 749.34066 248.1
[M+HCOO]- 811.34160 249.3
[M+CH3COO]- 825.35725 289.4
[M+Na-2H]- 787.31807 262.2
[M]+ 766.34285 254.2
[M]- 766.34395 254.2
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.