CID 460213

161277-27-6

Structural Information

Molecular Formula
C44H55N5O6
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)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=CC=C4
InChI
InChI=1S/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/t35-,36-,37+,38+,39+/m0/s1
InChIKey
FLCJUYJOFGNZSU-VEJIKZNJSA-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

749.4152 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.42248 271.5
[M+Na]+ 772.40442 259.4
[M-H]- 748.40792 277.8
[M+NH4]+ 767.44902 262.6
[M+K]+ 788.37836 261.3
[M+H-H2O]+ 732.41246 258.8
[M+HCOO]- 794.41340 281.9
[M+CH3COO]- 808.42905 297.5
[M+Na-2H]- 770.38987 265.6
[M]+ 749.41465 268.8
[M]- 749.41575 268.8
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.