CID 11563956

Chembl438804

Structural Information

Molecular Formula
C39H43BrN4O6
SMILES
CC(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)Br)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/C39H43BrN4O6/c1-26(2)34(42-38(48)50-24-29-13-7-4-8-14-29)36(46)43-44(23-28-17-19-31(40)20-18-28)25-39(49,22-27-11-5-3-6-12-27)37(47)41-35-32-16-10-9-15-30(32)21-33(35)45/h3-20,26,33-35,45,49H,21-25H2,1-2H3,(H,41,47)(H,42,48)(H,43,46)/t33-,34+,35+,39+/m1/s1
InChIKey
SMGHKJRPGSJJQW-KMWKJMJFSA-N
Compound name
benzyl N-[(2S)-1-[2-[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

742.2366 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.24388 262.7
[M+Na]+ 765.22582 257.8
[M-H]- 741.22932 273.0
[M+NH4]+ 760.27042 261.7
[M+K]+ 781.19976 250.3
[M+H-H2O]+ 725.23386 256.5
[M+HCOO]- 787.23480 273.3
[M+CH3COO]- 801.25045 282.8
[M+Na-2H]- 763.21127 259.6
[M]+ 742.23605 278.5
[M]- 742.23715 278.5
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

patents stripe