CID 5481098

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-[[4-[(1-benzyl-1h-tetrazol)-5-yl-methoxy]phenyl]methyl]hexanamide

Structural Information

Molecular Formula
C42H48N6O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCC3=NN=NN3CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O
InChI
InChI=1S/C42H48N6O6/c1-42(2,3)54-41(52)43-35(23-28-12-6-4-7-13-28)36(49)25-32(40(51)44-39-34-17-11-10-16-31(34)24-37(39)50)22-29-18-20-33(21-19-29)53-27-38-45-46-47-48(38)26-30-14-8-5-9-15-30/h4-21,32,35-37,39,49-50H,22-27H2,1-3H3,(H,43,52)(H,44,51)/t32-,35+,36+,37-,39+/m1/s1
InChIKey
TXGWTCAOWMPAKP-AKAASBMOSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-[(1-benzyltetrazol-5-yl)methoxy]phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.3635 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.37078 258.3
[M+Na]+ 755.35272 252.9
[M-H]- 731.35622 266.7
[M+NH4]+ 750.39732 250.3
[M+K]+ 771.32666 250.2
[M+H-H2O]+ 715.36076 245.7
[M+HCOO]- 777.36170 265.0
[M+CH3COO]- 791.37735 281.8
[M+Na-2H]- 753.33817 253.8
[M]+ 732.36295 259.3
[M]- 732.36405 259.3
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

No patent data available for this compound.