CID 6326385

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-[[4-[2-oxo-2-(4-morpholinyl)ethoxy]phenyl]methyl]hexanamide

Structural Information

Molecular Formula
C39H49N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCC(=O)N3CCOCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C39H49N3O8/c1-39(2,3)50-38(47)40-32(22-26-9-5-4-6-10-26)33(43)24-29(37(46)41-36-31-12-8-7-11-28(31)23-34(36)44)21-27-13-15-30(16-14-27)49-25-35(45)42-17-19-48-20-18-42/h4-16,29,32-34,36,43-44H,17-25H2,1-3H3,(H,40,47)(H,41,46)/t29-,32+,33+,34-,36+/m1/s1
InChIKey
AKANIWCKOITLMP-DBXCXBEDSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

687.352 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.35928 256.6
[M+Na]+ 710.34122 248.7
[M-H]- 686.34472 263.2
[M+NH4]+ 705.38582 250.9
[M+K]+ 726.31516 249.6
[M+H-H2O]+ 670.34926 245.7
[M+HCOO]- 732.35020 260.6
[M+CH3COO]- 746.36585 276.3
[M+Na-2H]- 708.32667 250.2
[M]+ 687.35145 254.6
[M]- 687.35255 254.6
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

patents stripe