CID 462235

Chembl287488

Structural Information

Molecular Formula
C45H57N5O8
SMILES
CC(C)[C@@H](C(=O)NCC1=CC=CC=C1O)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=C(C=C4)OC
InChI
InChI=1S/C45H57N5O8/c1-29(2)37(41(53)47-27-33-19-13-14-20-36(33)51)49-42(54)38(46-26-31-21-23-34(57-6)24-22-31)39(52)35(25-30-15-9-7-10-16-30)48-43(55)40(45(3,4)5)50-44(56)58-28-32-17-11-8-12-18-32/h7-24,29,35,37-40,46,51-52H,25-28H2,1-6H3,(H,47,53)(H,48,55)(H,49,54)(H,50,56)/t35-,37-,38+,39+,40+/m0/s1
InChIKey
ZYBJJWCSOJGVBM-UREOVUFLSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-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

2
References

0
Patents

795.4207 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.42798 274.3
[M+Na]+ 818.40992 280.1
[M-H]- 794.41342 280.1
[M+NH4]+ 813.45452 279.3
[M+K]+ 834.38386 270.0
[M+H-H2O]+ 778.41796 250.7
[M+HCOO]- 840.41890 279.9
[M+CH3COO]- 854.43455 305.5
[M+Na-2H]- 816.39537 308.6
[M]+ 795.42015 319.5
[M]- 795.42125 319.5
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.