CID 489341

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

Structural Information

Molecular Formula
C38H43N5O4
SMILES
C=CCN(C1CCN(CC1)CCC(CN2C(=O)[C@H](NC2=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C38H43N5O4/c1-2-20-42(38(46)47-27-28-11-5-3-6-12-28)32-18-22-41(23-19-32)21-17-30(29-13-7-4-8-14-29)26-43-36(44)35(40-37(43)45)24-31-25-39-34-16-10-9-15-33(31)34/h2-16,25,30,32,35,39H,1,17-24,26-27H2,(H,40,45)/t30?,35-/m1/s1
InChIKey
XHCJAKSSSKJHNY-MEXJTYAOSA-N
Compound name
benzyl N-[1-[4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

633.3315 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.33878 248.9
[M+Na]+ 656.32072 246.8
[M-H]- 632.32422 257.3
[M+NH4]+ 651.36532 245.8
[M+K]+ 672.29466 239.0
[M+H-H2O]+ 616.32876 234.7
[M+HCOO]- 678.32970 256.5
[M+CH3COO]- 692.34535 249.9
[M+Na-2H]- 654.30617 239.4
[M]+ 633.33095 244.8
[M]- 633.33205 244.8
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.