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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.