CID 463279

Bdbm672

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)OCCOC3=CN=CC=C3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C37H52N4O8/c1-36(2,3)48-34(44)40-30(21-26-11-8-7-9-12-26)32(42)24-39-25-33(43)31(41-35(45)49-37(4,5)6)22-27-14-16-28(17-15-27)46-19-20-47-29-13-10-18-38-23-29/h7-18,23,30-33,39,42-43H,19-22,24-25H2,1-6H3,(H,40,44)(H,41,45)/t30-,31-,32+,33+/m0/s1
InChIKey
OFSZIOSVMKUCOI-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-3-yloxyethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

680.37854 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38582 258.8
[M+Na]+ 703.36776 251.2
[M-H]- 679.37126 261.4
[M+NH4]+ 698.41236 252.6
[M+K]+ 719.34170 252.7
[M+H-H2O]+ 663.37580 246.7
[M+HCOO]- 725.37674 268.1
[M+CH3COO]- 739.39239 276.9
[M+Na-2H]- 701.35321 256.8
[M]+ 680.37799 262.5
[M]- 680.37909 262.5
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.