CID 484220

(2s)-n-[(1s,2s)-3-[(2s,3as,7as)-2-(tert-butylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-benzyl-2-hydroxy-3-oxo-propyl]-2-[[2-[(6-bromo-2-naphthyl)oxy]acetyl]amino]butanediamide

Structural Information

Molecular Formula
C39H48BrN5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)COC4=CC5=C(C=C4)C=C(C=C5)Br)O
InChI
InChI=1S/C39H48BrN5O7/c1-39(2,3)44-37(50)32-20-26-11-7-8-12-31(26)45(32)38(51)35(48)29(17-23-9-5-4-6-10-23)43-36(49)30(21-33(41)46)42-34(47)22-52-28-16-14-24-18-27(40)15-13-25(24)19-28/h4-6,9-10,13-16,18-19,26,29-32,35,48H,7-8,11-12,17,20-22H2,1-3H3,(H2,41,46)(H,42,47)(H,43,49)(H,44,50)/t26-,29-,30-,31-,32-,35-/m0/s1
InChIKey
NUVRSFJIUWLYDI-OIJZNPKMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S,3aS,7aS)-2-(tert-butylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.2737 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.28098 263.7
[M+Na]+ 800.26292 256.6
[M-H]- 776.26642 269.3
[M+NH4]+ 795.30752 260.9
[M+K]+ 816.23686 250.5
[M+H-H2O]+ 760.27096 259.2
[M+HCOO]- 822.27190 266.0
[M+CH3COO]- 836.28755 291.5
[M+Na-2H]- 798.24837 287.6
[M]+ 777.27315 295.9
[M]- 777.27425 295.9
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.