CID 484229

(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-phenoxyacetyl)amino]butanediamide

Structural Information

Molecular Formula
C35H47N5O7
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=CC=C4)O
InChI
InChI=1S/C35H47N5O7/c1-35(2,3)39-33(45)28-19-23-14-10-11-17-27(23)40(28)34(46)31(43)25(18-22-12-6-4-7-13-22)38-32(44)26(20-29(36)41)37-30(42)21-47-24-15-8-5-9-16-24/h4-9,12-13,15-16,23,25-28,31,43H,10-11,14,17-21H2,1-3H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,45)/t23-,25-,26-,27-,28-,31-/m0/s1
InChIKey
OTEPGNWPYHTPAR-WFXSOMABSA-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-phenoxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.34753 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.35481 244.6
[M+Na]+ 672.33675 235.7
[M-H]- 648.34025 248.4
[M+NH4]+ 667.38135 242.0
[M+K]+ 688.31069 237.1
[M+H-H2O]+ 632.34479 235.3
[M+HCOO]- 694.34573 251.4
[M+CH3COO]- 708.36138 277.8
[M+Na-2H]- 670.32220 237.6
[M]+ 649.34698 239.1
[M]- 649.34808 239.1
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.