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

literature stripe

Patent stripe

patents stripe