CID 52950924

Chembl1773914

Structural Information

Molecular Formula
C22H31BrN4O4
SMILES
CC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)Br
InChI
InChI=1S/C22H31BrN4O4/c1-22(2,3)31-21(30)26-11-5-4-9-24-10-6-12-25-20(29)19(28)17-14-27-18-13-15(23)7-8-16(17)18/h7-8,13-14,24,27H,4-6,9-12H2,1-3H3,(H,25,29)(H,26,30)
InChIKey
DNJZISBORQGPTD-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.15286 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.16014 212.1
[M+Na]+ 517.14208 216.9
[M-H]- 493.14558 215.4
[M+NH4]+ 512.18668 222.8
[M+K]+ 533.11602 204.5
[M+H-H2O]+ 477.15012 208.0
[M+HCOO]- 539.15106 228.5
[M+CH3COO]- 553.16671 237.9
[M+Na-2H]- 515.12753 213.5
[M]+ 494.15231 233.1
[M]- 494.15341 233.1
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.