CID 456068

(2r,4s)-n-[(2s)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-2-hydroxy-propyl]-2-[(1r)-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C35H56N6O5S
SMILES
CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NC[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C35H56N6O5S/c1-7-36-31(45)28(38-27(43)17-22-13-9-8-10-14-22)33-39-29(35(5,6)47-33)32(46)37-19-25(42)21-41-20-24-16-12-11-15-23(24)18-26(41)30(44)40-34(2,3)4/h8-10,13-14,23-26,28-29,33,39,42H,7,11-12,15-21H2,1-6H3,(H,36,45)(H,37,46)(H,38,43)(H,40,44)/t23-,24+,25-,26-,28+,29-,33+/m0/s1
InChIKey
VXAILNYGQSEVPN-MCNBTJAASA-N
Compound name
(2R,4S)-N-[(2S)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(1R)-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.4033 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.41058 249.2
[M+Na]+ 695.39252 240.5
[M-H]- 671.39602 249.3
[M+NH4]+ 690.43712 247.5
[M+K]+ 711.36646 239.0
[M+H-H2O]+ 655.40056 242.2
[M+HCOO]- 717.40150 246.2
[M+CH3COO]- 731.41715 279.8
[M+Na-2H]- 693.37797 243.4
[M]+ 672.40275 242.6
[M]- 672.40385 242.6
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.