CID 506892

(3s,4as,8as)-2-[(2r,3s)-3-[[(2r)-2-benzamido-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
C37H54N4O6S
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)NC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C37H54N4O6S/c1-36(2,3)40-34(44)30-22-27-19-13-14-20-28(27)23-41(30)24-31(42)29(21-25-15-9-7-10-16-25)38-35(45)32(37(4,5)48(6,46)47)39-33(43)26-17-11-8-12-18-26/h7-12,15-18,27-32,42H,13-14,19-24H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)/t27-,28+,29-,30-,31+,32+/m0/s1
InChIKey
CSZHTDQPZAMTHE-BUOONKCFSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2R)-2-benzamido-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

1
Patents

682.3764 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.38368 247.5
[M+Na]+ 705.36562 238.7
[M-H]- 681.36912 249.6
[M+NH4]+ 700.41022 243.0
[M+K]+ 721.33956 238.1
[M+H-H2O]+ 665.37366 238.7
[M+HCOO]- 727.37460 244.9
[M+CH3COO]- 741.39025 279.3
[M+Na-2H]- 703.35107 247.1
[M]+ 682.37585 243.3
[M]- 682.37695 243.3
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