CID 6326376

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

Structural Information

Molecular Formula
C40H53N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN3CCCCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C40H53N3O6/c1-40(2,3)49-39(47)41-34(25-28-12-6-4-7-13-28)35(44)27-31(38(46)42-37-33-15-9-8-14-30(33)26-36(37)45)24-29-16-18-32(19-17-29)48-23-22-43-20-10-5-11-21-43/h4,6-9,12-19,31,34-37,44-45H,5,10-11,20-27H2,1-3H3,(H,41,47)(H,42,46)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
GETGSYUVNAQKQG-SZNOJMITSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

671.39343 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.40071 256.6
[M+Na]+ 694.38265 248.5
[M-H]- 670.38615 262.1
[M+NH4]+ 689.42725 253.1
[M+K]+ 710.35659 246.1
[M+H-H2O]+ 654.39069 245.1
[M+HCOO]- 716.39163 261.5
[M+CH3COO]- 730.40728 274.0
[M+Na-2H]- 692.36810 249.4
[M]+ 671.39288 252.7
[M]- 671.39398 252.7
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