CID 6326380

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

Structural Information

Molecular Formula
C39H51N3O6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN3CCSCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C39H51N3O6S/c1-39(2,3)48-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)47-20-17-42-18-21-49-22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
ZFGRKMRYECPSSS-AIIVFDHXSA-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-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

689.34985 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.35713 256.3
[M+Na]+ 712.33907 248.8
[M-H]- 688.34257 261.5
[M+NH4]+ 707.38367 252.9
[M+K]+ 728.31301 246.2
[M+H-H2O]+ 672.34711 246.3
[M+HCOO]- 734.34805 257.4
[M+CH3COO]- 748.36370 274.1
[M+Na-2H]- 710.32452 250.5
[M]+ 689.34930 255.1
[M]- 689.35040 255.1
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