CID 484219

(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-(1-naphthyloxy)acetyl]amino]butanediamide

Structural Information

Molecular Formula
C39H49N5O7
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=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C39H49N5O7/c1-39(2,3)43-37(49)31-21-26-15-8-10-18-30(26)44(31)38(50)35(47)28(20-24-12-5-4-6-13-24)42-36(48)29(22-33(40)45)41-34(46)23-51-32-19-11-16-25-14-7-9-17-27(25)32/h4-7,9,11-14,16-17,19,26,28-31,35,47H,8,10,15,18,20-23H2,1-3H3,(H2,40,45)(H,41,46)(H,42,48)(H,43,49)/t26-,28-,29-,30-,31-,35-/m0/s1
InChIKey
KPUUUCUYVXPRSX-UKQZMKOVSA-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-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.3632 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.37048 252.3
[M+Na]+ 722.35242 243.0
[M-H]- 698.35592 256.4
[M+NH4]+ 717.39702 248.4
[M+K]+ 738.32636 244.2
[M+H-H2O]+ 682.36046 243.0
[M+HCOO]- 744.36140 256.9
[M+CH3COO]- 758.37705 288.2
[M+Na-2H]- 720.33787 278.7
[M]+ 699.36265 247.2
[M]- 699.36375 247.2
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.