CID 460209

161277-30-1

Structural Information

Molecular Formula
C43H52BrN5O6
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)NCC4=CC=C(C=C4)Br
InChI
InChI=1S/C43H52BrN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t35-,36-,37-,38+,39+/m0/s1
InChIKey
HCYLBYFACDSHSV-NREVGYPESA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-bromophenyl)methylamino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

813.3101 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.31738 277.6
[M+Na]+ 836.29932 267.3
[M-H]- 812.30282 284.9
[M+NH4]+ 831.34392 270.1
[M+K]+ 852.27326 261.3
[M+H-H2O]+ 796.30736 268.8
[M+HCOO]- 858.30830 285.9
[M+CH3COO]- 872.32395 298.5
[M+Na-2H]- 834.28477 268.8
[M]+ 813.30955 291.4
[M]- 813.31065 291.4
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

patents stripe