CID 456074

(2r,4s)-n-[(2r)-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-[(4-dimethylaminophenyl)methylamino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C42H63N7O5S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=C(C=C2)N(C)C)NC(=O)CC3=CC=CC=C3)C(=O)NC[C@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C42H63N7O5S/c1-41(2,3)47-37(52)33-22-29-15-11-12-16-30(29)25-49(33)26-32(50)24-44-39(54)36-42(4,5)55-40(46-36)35(45-34(51)21-27-13-9-8-10-14-27)38(53)43-23-28-17-19-31(20-18-28)48(6)7/h8-10,13-14,17-20,29-30,32-33,35-36,40,46,50H,11-12,15-16,21-26H2,1-7H3,(H,43,53)(H,44,54)(H,45,51)(H,47,52)/t29-,30+,32+,33-,35+,36-,40+/m0/s1
InChIKey
WIXUDGGEVYMHOW-UDWJSHDWSA-N
Compound name
(2R,4S)-N-[(2R)-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-[[4-(dimethylamino)phenyl]methylamino]-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

777.4611 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.46838 269.3
[M+Na]+ 800.45032 275.4
[M-H]- 776.45382 269.5
[M+NH4]+ 795.49492 272.9
[M+K]+ 816.42426 268.0
[M+H-H2O]+ 760.45836 247.7
[M+HCOO]- 822.45930 273.6
[M+CH3COO]- 836.47495 303.9
[M+Na-2H]- 798.43577 295.3
[M]+ 777.46055 306.3
[M]- 777.46165 306.3
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.