CID 49769221

Benzyl-[3-[[(5r)-5-isobutyl-3,6-dioxo-piperazin-2-yl]methyl]-1h-indol-7-yl][?]dione

Structural Information

Molecular Formula
C37H38N6O4
SMILES
CC(C)C[C@@H]1C(=O)NC(C(=O)N1)CC2=CNC3=C2C=CC=C3C45C[C@H]6C(=O)N[C@@H](C(=O)N6[C@H]4NC7=CC=CC=C57)CC8=CC=CC=C8
InChI
InChI=1S/C37H38N6O4/c1-20(2)15-27-32(44)40-28(33(45)39-27)17-22-19-38-31-23(22)11-8-13-25(31)37-18-30-34(46)41-29(16-21-9-4-3-5-10-21)35(47)43(30)36(37)42-26-14-7-6-12-24(26)37/h3-14,19-20,27-30,36,38,42H,15-18H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)/t27-,28?,29-,30+,36-,37?/m1/s1
InChIKey
YBZQMAQAADAOGH-GHEMTSKISA-N
Compound name
(1R,4R,7S)-4-benzyl-9-[3-[[(5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.2955 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.30278 246.6
[M+Na]+ 653.28472 250.0
[M-H]- 629.28822 250.1
[M+NH4]+ 648.32932 246.9
[M+K]+ 669.25866 239.3
[M+H-H2O]+ 613.29276 235.4
[M+HCOO]- 675.29370 243.1
[M+CH3COO]- 689.30935 246.9
[M+Na-2H]- 651.27017 234.7
[M]+ 630.29495 239.0
[M]- 630.29605 239.0
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.