CID 460220

161594-20-3

Structural Information

Molecular Formula
C44H51N7O6
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](CC3=CN=CN3)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=CC=C5
InChI
InChI=1S/C44H51N7O6/c1-30(2)38(42(54)47-26-33-19-11-5-12-20-33)51-43(55)39(46-25-32-17-9-4-10-18-32)40(52)36(23-31-15-7-3-8-16-31)49-41(53)37(24-35-27-45-29-48-35)50-44(56)57-28-34-21-13-6-14-22-34/h3-22,27,29-30,36-40,46,52H,23-26,28H2,1-2H3,(H,45,48)(H,47,54)(H,49,53)(H,50,56)(H,51,55)/t36-,37-,38-,39+,40+/m0/s1
InChIKey
WSLWIPIDIKGXCF-PLXHNDKISA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

773.3901 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.39738 264.6
[M+Na]+ 796.37932 270.5
[M-H]- 772.38282 267.9
[M+NH4]+ 791.42392 269.1
[M+K]+ 812.35326 263.8
[M+H-H2O]+ 756.38736 239.3
[M+HCOO]- 818.38830 269.7
[M+CH3COO]- 832.40395 296.3
[M+Na-2H]- 794.36477 289.9
[M]+ 773.38955 311.1
[M]- 773.39065 311.1
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.