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

literature stripe

Patent stripe

patents stripe