CID 9844392

Jtv-803 free base

Structural Information

Molecular Formula
C22H27N5O3
SMILES
C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N
InChI
InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
InChIKey
MISBTXJXWSXZBF-UHFFFAOYSA-N
Compound name
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

1189
Patents

409.2114 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.21868 197.5
[M+Na]+ 432.20062 207.1
[M+NH4]+ 427.24522 203.8
[M+K]+ 448.17456 199.9
[M-H]- 408.20412 201.4
[M+Na-2H]- 430.18607 203.9
[M]+ 409.21085 199.6
[M]- 409.21195 199.6
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