CID 463280

162541-02-8

Structural Information

Molecular Formula
C37H52N4O8
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)OCC(C3=CN=CC=C3)O)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C37H52N4O8/c1-36(2,3)48-34(45)40-29(19-25-11-8-7-9-12-25)31(42)22-39-23-32(43)30(41-35(46)49-37(4,5)6)20-26-14-16-28(17-15-26)47-24-33(44)27-13-10-18-38-21-27/h7-18,21,29-33,39,42-44H,19-20,22-24H2,1-6H3,(H,40,45)(H,41,46)/t29-,30-,31+,32+,33?/m0/s1
InChIKey
XBPZCWQSUUUWSF-LUPTZNFISA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-3-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

680.37854 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38582 256.7
[M+Na]+ 703.36776 248.5
[M-H]- 679.37126 258.2
[M+NH4]+ 698.41236 249.8
[M+K]+ 719.34170 250.3
[M+H-H2O]+ 663.37580 245.4
[M+HCOO]- 725.37674 263.7
[M+CH3COO]- 739.39239 276.0
[M+Na-2H]- 701.35321 253.5
[M]+ 680.37799 258.2
[M]- 680.37909 258.2
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