CID 489344

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

Structural Information

Molecular Formula
C39H44ClN5O4
SMILES
CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=CC=C2)(CN3C(=O)[C@H](NC3=O)CC4=CNC5=CC=CC=C54)C6=CC(=CC=C6)Cl
InChI
InChI=1S/C39H44ClN5O4/c1-3-19-44(38(48)49-26-28-10-5-4-6-11-28)32-16-20-43(21-17-32)22-18-39(2,30-12-9-13-31(40)24-30)27-45-36(46)35(42-37(45)47)23-29-25-41-34-15-8-7-14-33(29)34/h3-15,24-25,32,35,41H,1,16-23,26-27H2,2H3,(H,42,47)/t35-,39?/m1/s1
InChIKey
DAVRJXPJVSQXKU-QQKHLPPFSA-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-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.30817 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.31545 262.6
[M+Na]+ 704.29739 262.1
[M-H]- 680.30089 271.1
[M+NH4]+ 699.34199 259.0
[M+K]+ 720.27133 253.6
[M+H-H2O]+ 664.30543 248.7
[M+HCOO]- 726.30637 264.6
[M+CH3COO]- 740.32202 263.2
[M+Na-2H]- 702.28284 253.7
[M]+ 681.30762 261.8
[M]- 681.30872 261.8
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.