CID 11513203

Chembl206509

Structural Information

Molecular Formula
C42H48N4O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)/C=C/C2=CC=CC=C2)C[C@@](CC3=CC=CC=C3)(C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)NC(=O)OC
InChI
InChI=1S/C42H48N4O6/c1-41(2,3)37(44-40(50)52-4)38(48)45-46(27-32-23-21-30(22-24-32)20-19-29-13-7-5-8-14-29)28-42(51,26-31-15-9-6-10-16-31)39(49)43-36-34-18-12-11-17-33(34)25-35(36)47/h5-24,35-37,47,51H,25-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)/b20-19+/t35-,36+,37-,42+/m1/s1
InChIKey
MYCHAQXKDYLAGD-MDKKUHPCSA-N
Compound name
methyl 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-[(E)-2-phenylethenyl]phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

704.35736 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.36464 261.4
[M+Na]+ 727.34658 254.8
[M-H]- 703.35008 270.4
[M+NH4]+ 722.39118 258.2
[M+K]+ 743.32052 253.8
[M+H-H2O]+ 687.35462 250.3
[M+HCOO]- 749.35556 273.3
[M+CH3COO]- 763.37121 286.2
[M+Na-2H]- 725.33203 259.9
[M]+ 704.35681 260.3
[M]- 704.35791 260.3
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