CID 463278

162539-57-3

Structural Information

Molecular Formula
C37H52N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCC3=CC=CC=N3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C37H52N4O7/c1-36(2,3)47-34(44)40-30(22-26-12-8-7-9-13-26)32(42)24-38-25-33(43)31(41-35(45)48-37(4,5)6)23-27-15-17-29(18-16-27)46-21-19-28-14-10-11-20-39-28/h7-18,20,30-33,38,42-43H,19,21-25H2,1-6H3,(H,40,44)(H,41,45)/t30-,31-,32+,33+/m0/s1
InChIKey
XGSPSWMOULVMMN-UYEZAFAQSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-[4-(2-pyridin-2-ylethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

664.3836 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.39088 257.4
[M+Na]+ 687.37282 250.3
[M-H]- 663.37632 260.1
[M+NH4]+ 682.41742 252.0
[M+K]+ 703.34676 250.7
[M+H-H2O]+ 647.38086 245.6
[M+HCOO]- 709.38180 266.6
[M+CH3COO]- 723.39745 274.8
[M+Na-2H]- 685.35827 254.9
[M]+ 664.38305 259.9
[M]- 664.38415 259.9
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.