CID 44343739

Chembl325687

Structural Information

Molecular Formula
C23H32N4O4
SMILES
C1CNCCC1CCCC(=O)NCC(=O)N[C@H](CCC2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C23H32N4O4/c28-21(7-3-4-16-10-12-24-13-11-16)26-15-22(29)27-20(23(30)31)9-8-17-14-25-19-6-2-1-5-18(17)19/h1-2,5-6,14,16,20,24-25H,3-4,7-13,15H2,(H,26,28)(H,27,29)(H,30,31)/t20-/m1/s1
InChIKey
WDRKDCBKBCRZSK-HXUWFJFHSA-N
Compound name
(2R)-4-(1H-indol-3-yl)-2-[[2-(4-piperidin-4-ylbutanoylamino)acetyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

428.24237 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.24965 203.2
[M+Na]+ 451.23159 207.6
[M+NH4]+ 446.27619 205.6
[M+K]+ 467.20553 206.0
[M-H]- 427.23509 202.5
[M+Na-2H]- 449.21704 203.6
[M]+ 428.24182 202.6
[M]- 428.24292 202.6
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