CID 489343

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

Structural Information

Molecular Formula
C39H45N5O4
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
InChI
InChI=1S/C39H45N5O4/c1-3-21-43(38(47)48-27-29-12-6-4-7-13-29)32-18-22-42(23-19-32)24-20-39(2,31-14-8-5-9-15-31)28-44-36(45)35(41-37(44)46)25-30-26-40-34-17-11-10-16-33(30)34/h3-17,26,32,35,40H,1,18-25,27-28H2,2H3,(H,41,46)/t35-,39?/m1/s1
InChIKey
YSXFAOWWSOLDFZ-QQKHLPPFSA-N
Compound name
benzyl N-[1-[4-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

647.34717 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.35445 253.8
[M+Na]+ 670.33639 251.8
[M-H]- 646.33989 262.2
[M+NH4]+ 665.38099 250.3
[M+K]+ 686.31033 244.1
[M+H-H2O]+ 630.34443 240.0
[M+HCOO]- 692.34537 260.3
[M+CH3COO]- 706.36102 254.6
[M+Na-2H]- 668.32184 246.2
[M]+ 647.34662 250.0
[M]- 647.34772 250.0
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.