CID 5481295

181038-54-0

Structural Information

Molecular Formula
C43H56N4O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)[C@H](CC3=CC4=C(C=C3)OCO4)C[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C43H56N4O9/c1-28(2)38(40(50)44-34(24-30-14-10-7-11-15-30)41(51)47-18-20-53-21-19-47)46-39(49)32(22-31-16-17-36-37(25-31)55-27-54-36)26-35(48)33(23-29-12-8-6-9-13-29)45-42(52)56-43(3,4)5/h6-17,25,28,32-35,38,48H,18-24,26-27H2,1-5H3,(H,44,50)(H,45,52)(H,46,49)/t32-,33+,34+,35+,38+/m1/s1
InChIKey
CXLYZAFMLKEBSW-PKLPENAZSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-6-[[(2S)-3-methyl-1-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.4047 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.41198 277.9
[M+Na]+ 795.39392 279.3
[M-H]- 771.39742 281.2
[M+NH4]+ 790.43852 281.1
[M+K]+ 811.36786 276.3
[M+H-H2O]+ 755.40196 259.8
[M+HCOO]- 817.40290 281.7
[M+CH3COO]- 831.41855 296.7
[M+Na-2H]- 793.37937 303.3
[M]+ 772.40415 314.4
[M]- 772.40525 314.4
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

No patent data available for this compound.