CID 462228

Sdz 282714

Structural Information

Molecular Formula
C43H52BrN5O6
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=C(C=C1)Br)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=CC=C4
InChI
InChI=1S/C43H52BrN5O6/c1-28(2)36(40(51)46-26-32-20-22-34(44)23-21-32)48-42(53)38(45-25-31-16-10-6-11-17-31)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
NDDOZLXOQJVCBT-NREVGYPESA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-[(4-bromophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-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

1
References

0
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

No patent data available for this compound.