CID 464773

Benzyl n-[(1s,2s)-1-benzyl-3-[(tert-butoxycarbonylamino)-(tetrahydropyran-4-ylmethyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C29H41N3O6
SMILES
CC(C)(C)OC(=O)NN(CC1CCOCC1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C29H41N3O6/c1-29(2,3)38-28(35)31-32(19-23-14-16-36-17-15-23)20-26(33)25(18-22-10-6-4-7-11-22)30-27(34)37-21-24-12-8-5-9-13-24/h4-13,23,25-26,33H,14-21H2,1-3H3,(H,30,34)(H,31,35)/t25-,26-/m0/s1
InChIKey
YNNWBJWGPOYYDC-UIOOFZCWSA-N
Compound name
benzyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxan-4-ylmethyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.29956 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.30684 227.6
[M+Na]+ 550.28878 222.0
[M-H]- 526.29228 234.4
[M+NH4]+ 545.33338 228.9
[M+K]+ 566.26272 223.1
[M+H-H2O]+ 510.29682 216.3
[M+HCOO]- 572.29776 241.0
[M+CH3COO]- 586.31341 251.7
[M+Na-2H]- 548.27423 226.2
[M]+ 527.29901 226.6
[M]- 527.30011 226.6
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.