CID 463295

162540-10-5

Structural Information

Molecular Formula
C40H54N4O8
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)OCCCC3=NC4=CC=CC=C4O3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C40H54N4O8/c1-39(2,3)51-37(47)43-31(23-27-13-8-7-9-14-27)33(45)25-41-26-34(46)32(44-38(48)52-40(4,5)6)24-28-18-20-29(21-19-28)49-22-12-17-36-42-30-15-10-11-16-35(30)50-36/h7-11,13-16,18-21,31-34,41,45-46H,12,17,22-26H2,1-6H3,(H,43,47)(H,44,48)/t31-,32-,33+,34+/m0/s1
InChIKey
SYMCBBYJOYFSNB-PSWJWLENSA-N
Compound name
tert-butyl N-[(2S,3R)-1-[4-[3-(1,3-benzoxazol-2-yl)propoxy]phenyl]-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

718.39417 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.40145 270.5
[M+Na]+ 741.38339 263.9
[M-H]- 717.38689 275.6
[M+NH4]+ 736.42799 264.3
[M+K]+ 757.35733 266.0
[M+H-H2O]+ 701.39143 259.5
[M+HCOO]- 763.39237 279.3
[M+CH3COO]- 777.40802 284.2
[M+Na-2H]- 739.36884 268.8
[M]+ 718.39362 277.0
[M]- 718.39472 277.0
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.