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

literature stripe

Patent stripe

patents stripe