CID 460206

161510-43-6

Structural Information

Molecular Formula
C43H54N6O6
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCCC4=CC=CC=N4
InChI
InChI=1S/C43H54N6O6/c1-29(2)36(40(51)46-27-32-18-10-6-11-19-32)48-42(53)38(45-25-23-34-22-14-15-24-44-34)39(50)35(26-31-16-8-5-9-17-31)47-41(52)37(30(3)4)49-43(54)55-28-33-20-12-7-13-21-33/h5-22,24,29-30,35-39,45,50H,23,25-28H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t35-,36-,37-,38+,39+/m0/s1
InChIKey
OOTZLTIZOQCLBU-NREVGYPESA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenyl-4-(2-pyridin-2-ylethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

750.41046 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.41774 270.3
[M+Na]+ 773.39968 257.9
[M-H]- 749.40318 275.7
[M+NH4]+ 768.44428 259.8
[M+K]+ 789.37362 259.5
[M+H-H2O]+ 733.40772 256.7
[M+HCOO]- 795.40866 280.5
[M+CH3COO]- 809.42431 298.2
[M+Na-2H]- 771.38513 300.4
[M]+ 750.40991 267.8
[M]- 750.41101 267.8
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.