CID 5479520

Chembl2062139

Structural Information

Molecular Formula
C38H48N4O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C38H48N4O6/c1-38(2,3)40-36(46)32-24-42(37(47)48-25-27-14-8-5-9-15-27)19-18-41(32)23-30(43)21-29(20-26-12-6-4-7-13-26)35(45)39-34-31-17-11-10-16-28(31)22-33(34)44/h4-17,29-30,32-34,43-44H,18-25H2,1-3H3,(H,39,45)(H,40,46)/t29-,30+,32+,33-,34+/m1/s1
InChIKey
HOJASIJITQDJDA-PPJSLLJVSA-N
Compound name
benzyl (3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.35736 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.36464 252.1
[M+Na]+ 679.34658 246.2
[M-H]- 655.35008 257.5
[M+NH4]+ 674.39118 248.3
[M+K]+ 695.32052 243.4
[M+H-H2O]+ 639.35462 240.6
[M+HCOO]- 701.35556 256.8
[M+CH3COO]- 715.37121 271.5
[M+Na-2H]- 677.33203 245.6
[M]+ 656.35681 248.0
[M]- 656.35791 248.0
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.