CID 506897

(3s,4as,8as)-2-[(2r,3s)-3-[[(2r)-2-amino-3-methyl-3-methylsulfonyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C30H50N4O5S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)N)O
InChI
InChI=1S/C30H50N4O5S/c1-29(2,3)33-27(36)24-17-21-14-10-11-15-22(21)18-34(24)19-25(35)23(16-20-12-8-7-9-13-20)32-28(37)26(31)30(4,5)40(6,38)39/h7-9,12-13,21-26,35H,10-11,14-19,31H2,1-6H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25+,26+/m0/s1
InChIKey
NKIZSVPWZKBDGY-XCQFYCGYSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2R)-2-amino-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-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

0
References

0
Patents

578.3502 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.35748 229.4
[M+Na]+ 601.33942 223.2
[M-H]- 577.34292 229.0
[M+NH4]+ 596.38402 229.9
[M+K]+ 617.31336 221.9
[M+H-H2O]+ 561.34746 222.1
[M+HCOO]- 623.34840 227.7
[M+CH3COO]- 637.36405 261.5
[M+Na-2H]- 599.32487 227.8
[M]+ 578.34965 224.5
[M]- 578.35075 224.5
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.