CID 11520303

Chembl370127

Structural Information

Molecular Formula
C39H44N4O6
SMILES
CC(C)[C@@H](C(=O)NN(CC1=CC=CC=C1)C[C@@](CC2=CC=CC=C2)(C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C39H44N4O6/c1-27(2)34(41-38(47)49-25-30-18-10-5-11-19-30)36(45)42-43(24-29-16-8-4-9-17-29)26-39(48,23-28-14-6-3-7-15-28)37(46)40-35-32-21-13-12-20-31(32)22-33(35)44/h3-21,27,33-35,44,48H,22-26H2,1-2H3,(H,40,46)(H,41,47)(H,42,45)/t33-,34+,35+,39+/m1/s1
InChIKey
OPAJKFGNXKQUPP-KMWKJMJFSA-N
Compound name
benzyl N-[(2S)-1-[2-benzyl-2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

664.3261 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.33338 249.4
[M+Na]+ 687.31532 242.4
[M-H]- 663.31882 258.4
[M+NH4]+ 682.35992 247.3
[M+K]+ 703.28926 241.8
[M+H-H2O]+ 647.32336 238.0
[M+HCOO]- 709.32430 262.9
[M+CH3COO]- 723.33995 278.8
[M+Na-2H]- 685.30077 247.3
[M]+ 664.32555 247.8
[M]- 664.32665 247.8
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

patents stripe