CID 464771

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

Structural Information

Molecular Formula
C29H36N4O5
SMILES
CC(C)(C)OC(=O)NN(CC1=CC=NC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C29H36N4O5/c1-29(2,3)38-28(36)32-33(19-23-14-16-30-17-15-23)20-26(34)25(18-22-10-6-4-7-11-22)31-27(35)37-21-24-12-8-5-9-13-24/h4-17,25-26,34H,18-21H2,1-3H3,(H,31,35)(H,32,36)/t25-,26-/m0/s1
InChIKey
QNIVXLJYOFCDEX-UIOOFZCWSA-N
Compound name
benzyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(pyridin-4-ylmethyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.26855 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.27583 224.9
[M+Na]+ 543.25777 222.0
[M-H]- 519.26127 231.1
[M+NH4]+ 538.30237 226.6
[M+K]+ 559.23171 220.8
[M+H-H2O]+ 503.26581 212.6
[M+HCOO]- 565.26675 241.9
[M+CH3COO]- 579.28240 250.3
[M+Na-2H]- 541.24322 225.9
[M]+ 520.26800 226.3
[M]- 520.26910 226.3
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.