CID 460216

161389-21-5

Structural Information

Molecular Formula
C46H51N5O6
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](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=CC=C5
InChI
InChI=1S/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t38-,39-,40-,41+,42+/m0/s1
InChIKey
UIUVVYHPBWPHDQ-WVBQXTTCSA-N
Compound name
benzyl N-[(1S)-2-[[(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]-2-oxo-1-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

769.3839 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.39118 269.4
[M+Na]+ 792.37312 256.7
[M-H]- 768.37662 277.9
[M+NH4]+ 787.41772 258.6
[M+K]+ 808.34706 257.6
[M+H-H2O]+ 752.38116 255.2
[M+HCOO]- 814.38210 281.3
[M+CH3COO]- 828.39775 298.7
[M+Na-2H]- 790.35857 264.4
[M]+ 769.38335 265.0
[M]- 769.38445 265.0
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.