CID 506899

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

Structural Information

Molecular Formula
C30H49N3O5S
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)CC(C)(C)S(=O)(=O)C)O
InChI
InChI=1S/C30H49N3O5S/c1-29(2,3)32-28(36)25-17-22-14-10-11-15-23(22)19-33(25)20-26(34)24(16-21-12-8-7-9-13-21)31-27(35)18-30(4,5)39(6,37)38/h7-9,12-13,22-26,34H,10-11,14-20H2,1-6H3,(H,31,35)(H,32,36)/t22-,23+,24-,25-,26+/m0/s1
InChIKey
VVHYBBJNZGWCTF-QJJBCJIQSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-methyl-3-methylsulfonylbutanoyl)amino]-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

1
Patents

563.3393 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.34658 229.7
[M+Na]+ 586.32852 224.7
[M-H]- 562.33202 229.9
[M+NH4]+ 581.37312 231.4
[M+K]+ 602.30246 222.4
[M+H-H2O]+ 546.33656 222.0
[M+HCOO]- 608.33750 228.5
[M+CH3COO]- 622.35315 255.6
[M+Na-2H]- 584.31397 228.5
[M]+ 563.33875 226.8
[M]- 563.33985 226.8
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