CID 489339

Benzyl n-ethyl-n-[1-[4-[(4r)-4-(1h-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]-3-methyl-3-phenyl-butyl]-4-piperidyl]carbamate

Structural Information

Molecular Formula
C38H45N5O4
SMILES
CCN(C1CCN(CC1)CCC(C)(CN2C(=O)[C@H](NC2=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C38H45N5O4/c1-3-42(37(46)47-26-28-12-6-4-7-13-28)31-18-21-41(22-19-31)23-20-38(2,30-14-8-5-9-15-30)27-43-35(44)34(40-36(43)45)24-29-25-39-33-17-11-10-16-32(29)33/h4-17,25,31,34,39H,3,18-24,26-27H2,1-2H3,(H,40,45)/t34-,38?/m1/s1
InChIKey
LUOBBLNPKHVPJK-ZCJFERALSA-N
Compound name
benzyl N-ethyl-N-[1-[4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-methyl-3-phenylbutyl]piperidin-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.34717 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.35445 250.3
[M+Na]+ 658.33639 248.6
[M-H]- 634.33989 258.9
[M+NH4]+ 653.38099 247.5
[M+K]+ 674.31033 241.5
[M+H-H2O]+ 618.34443 236.6
[M+HCOO]- 680.34537 257.1
[M+CH3COO]- 694.36102 251.6
[M+Na-2H]- 656.32184 243.2
[M]+ 635.34662 246.9
[M]- 635.34772 246.9
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.