CID 52951426

Chembl1773913

Structural Information

Molecular Formula
C22H32N4O4
SMILES
CC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C22H32N4O4/c1-22(2,3)30-21(29)25-13-7-6-11-23-12-8-14-24-20(28)19(27)17-15-26-18-10-5-4-9-16(17)18/h4-5,9-10,15,23,26H,6-8,11-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKey
JLYQSNQAGLIRRT-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.24237 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24965 202.5
[M+Na]+ 439.23159 204.1
[M-H]- 415.23509 203.4
[M+NH4]+ 434.27619 212.4
[M+K]+ 455.20553 200.9
[M+H-H2O]+ 399.23963 193.9
[M+HCOO]- 461.24057 221.8
[M+CH3COO]- 475.25622 230.2
[M+Na-2H]- 437.21704 204.1
[M]+ 416.24182 205.5
[M]- 416.24292 205.5
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.