CID 49769222

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

Structural Information

Molecular Formula
C37H38N6O4
SMILES
CC(C)C[C@@H]1C(=O)NC(C(=O)N1)CC2=CN(C3=CC=CC=C32)[C@]45C[C@H]6C(=O)N[C@@H](C(=O)N6[C@H]4NC7=CC=CC=C57)CC8=CC=CC=C8
InChI
InChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28?,29-,31+,36-,37+/m1/s1
InChIKey
XGDLDPOMNWGMAL-LECWPABLSA-N
Compound name
(1R,4R,7S,9S)-4-benzyl-9-[3-[[(5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-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

2
Patents

630.2955 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.30278 247.7
[M+Na]+ 653.28472 251.4
[M-H]- 629.28822 252.2
[M+NH4]+ 648.32932 248.5
[M+K]+ 669.25866 241.0
[M+H-H2O]+ 613.29276 235.9
[M+HCOO]- 675.29370 245.4
[M+CH3COO]- 689.30935 248.4
[M+Na-2H]- 651.27017 235.7
[M]+ 630.29495 241.3
[M]- 630.29605 241.3
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

patents stripe