CID 461211

159878-26-9

Structural Information

Molecular Formula
C34H49FN4O5S2
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](CSC4=CC=C(C=C4)F)NS(=O)(=O)C)O
InChI
InChI=1S/C34H49FN4O5S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-46(4,43)44)22-45-27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+/m0/s1
InChIKey
SLKMGYJMZOWGPU-NUHKNMDZSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-3-(4-fluorophenyl)sulfanyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-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

676.31287 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.32015 244.0
[M+Na]+ 699.30209 236.9
[M-H]- 675.30559 244.0
[M+NH4]+ 694.34669 240.3
[M+K]+ 715.27603 232.7
[M+H-H2O]+ 659.31013 234.2
[M+HCOO]- 721.31107 238.3
[M+CH3COO]- 735.32672 275.4
[M+Na-2H]- 697.28754 243.4
[M]+ 676.31232 239.7
[M]- 676.31342 239.7
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.