CID 489340

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

Structural Information

Molecular Formula
C38H44ClN5O4
SMILES
CCN(C1CCN(CC1)CCC(C)(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/C38H44ClN5O4/c1-3-43(37(47)48-25-27-10-5-4-6-11-27)31-16-19-42(20-17-31)21-18-38(2,29-12-9-13-30(39)23-29)26-44-35(45)34(41-36(44)46)22-28-24-40-33-15-8-7-14-32(28)33/h4-15,23-24,31,34,40H,3,16-22,25-26H2,1-2H3,(H,41,46)/t34-,38?/m1/s1
InChIKey
YQCQEQGDXWNQQT-ZCJFERALSA-N
Compound name
benzyl N-[1-[3-(3-chlorophenyl)-4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-methylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.30817 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.31545 258.9
[M+Na]+ 692.29739 258.8
[M-H]- 668.30089 267.7
[M+NH4]+ 687.34199 256.0
[M+K]+ 708.27133 250.9
[M+H-H2O]+ 652.30543 245.2
[M+HCOO]- 714.30637 261.1
[M+CH3COO]- 728.32202 260.0
[M+Na-2H]- 690.28284 250.6
[M]+ 669.30762 258.6
[M]- 669.30872 258.6
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.