CID 489342

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

Structural Information

Molecular Formula
C38H42ClN5O4
SMILES
C=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/C38H42ClN5O4/c1-2-18-43(38(47)48-26-27-9-4-3-5-10-27)32-16-20-42(21-17-32)19-15-29(28-11-8-12-31(39)22-28)25-44-36(45)35(41-37(44)46)23-30-24-40-34-14-7-6-13-33(30)34/h2-14,22,24,29,32,35,40H,1,15-21,23,25-26H2,(H,41,46)/t29?,35-/m1/s1
InChIKey
NFDWHZURYHOESQ-LMZJGDDPSA-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-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.29254 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.29982 257.0
[M+Na]+ 690.28176 256.5
[M-H]- 666.28526 265.5
[M+NH4]+ 685.32636 253.8
[M+K]+ 706.25570 247.9
[M+H-H2O]+ 650.28980 242.9
[M+HCOO]- 712.29074 260.1
[M+CH3COO]- 726.30639 257.9
[M+Na-2H]- 688.26721 246.3
[M]+ 667.29199 255.9
[M]- 667.29309 255.9
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.