CID 5479245

(+/-)n-t-butyloxycarbonyl-5-amino-1,6-diphenyl-4-hydroxy-2-(n-tetralinacetylamino)-hexane

Structural Information

Molecular Formula
C34H42N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]3CCCC4=CC=CC=C34)O
InChI
InChI=1S/C34H42N2O4/c1-34(2,3)40-33(39)36-30(22-25-15-8-5-9-16-25)31(37)23-27(21-24-13-6-4-7-14-24)32(38)35-29-20-12-18-26-17-10-11-19-28(26)29/h4-11,13-17,19,27,29-31,37H,12,18,20-23H2,1-3H3,(H,35,38)(H,36,39)/t27-,29+,30+,31+/m1/s1
InChIKey
SYHMSAYQDYUEPQ-SPQIZYAFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-oxo-1-phenyl-6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.31445 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.32173 232.7
[M+Na]+ 565.30367 228.2
[M-H]- 541.30717 238.1
[M+NH4]+ 560.34827 235.2
[M+K]+ 581.27761 224.7
[M+H-H2O]+ 525.31171 221.6
[M+HCOO]- 587.31265 243.0
[M+CH3COO]- 601.32830 253.2
[M+Na-2H]- 563.28912 230.1
[M]+ 542.31390 229.1
[M]- 542.31500 229.1
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.