CID 489338

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

Structural Information

Molecular Formula
C37H42ClN5O4
SMILES
CCN(C1CCN(CC1)CCC(CN2C(=O)[C@H](NC2=O)CC3=CNC4=CC=CC=C43)C5=CC(=CC=C5)Cl)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C37H42ClN5O4/c1-2-42(37(46)47-25-26-9-4-3-5-10-26)31-16-19-41(20-17-31)18-15-28(27-11-8-12-30(38)21-27)24-43-35(44)34(40-36(43)45)22-29-23-39-33-14-7-6-13-32(29)33/h3-14,21,23,28,31,34,39H,2,15-20,22,24-25H2,1H3,(H,40,45)/t28?,34-/m1/s1
InChIKey
UYRIKGJBKKNPSC-UEQQQCIWSA-N
Compound name
benzyl N-[1-[3-(3-chlorophenyl)-4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]butyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.29254 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.29982 253.3
[M+Na]+ 678.28176 253.1
[M-H]- 654.28526 262.1
[M+NH4]+ 673.32636 250.8
[M+K]+ 694.25570 245.2
[M+H-H2O]+ 638.28980 239.4
[M+HCOO]- 700.29074 256.7
[M+CH3COO]- 714.30639 254.7
[M+Na-2H]- 676.26721 243.2
[M]+ 655.29199 252.7
[M]- 655.29309 252.7
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.