CID 137359209

Ninerafaxstat

Structural Information

Molecular Formula
C22H29N3O5
SMILES
COC1=C(C(=C(C=C1)CN2CCN(CC2)CCOC(=O)C3=CN=CC=C3)OC)OC
InChI
InChI=1S/C22H29N3O5/c1-27-19-7-6-18(20(28-2)21(19)29-3)16-25-11-9-24(10-12-25)13-14-30-22(26)17-5-4-8-23-15-17/h4-8,15H,9-14,16H2,1-3H3
InChIKey
AGVJLPKGBKSLKF-UHFFFAOYSA-N
Compound name
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

109
Patents

415.21072 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.21800 201.4
[M+Na]+ 438.19994 205.4
[M-H]- 414.20344 205.8
[M+NH4]+ 433.24454 206.7
[M+K]+ 454.17388 202.1
[M+H-H2O]+ 398.20798 188.5
[M+HCOO]- 460.20892 215.8
[M+CH3COO]- 474.22457 225.3
[M+Na-2H]- 436.18539 200.9
[M]+ 415.21017 204.6
[M]- 415.21127 204.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe