CID 460221

161510-49-2

Structural Information

Molecular Formula
C44H55N5O6
SMILES
CC(C)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=CC=C4
InChI
InChI=1S/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38-,39+,40+/m0/s1
InChIKey
WZBLEGUFGOUOBE-PLXHNDKISA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-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

2
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 274.5
[M+Na]+ 772.40442 261.8
[M-H]- 748.40792 280.5
[M+NH4]+ 767.44902 265.3
[M+K]+ 788.37836 263.5
[M+H-H2O]+ 732.41246 261.2
[M+HCOO]- 794.41340 285.4
[M+CH3COO]- 808.42905 298.4
[M+Na-2H]- 770.38987 265.9
[M]+ 749.41465 271.7
[M]- 749.41575 271.7
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.