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
1
Annotation Hits

0
References

87
Patents

415.21072 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.217996 201.4
[M+Na]+ 438.199938 205.4
[M-H]- 414.203444 205.8
[M+NH4]+ 433.244543 206.7
[M+K]+ 454.173878 202.1
[M+H-H2O]+ 398.207980 188.5
[M+HCOO]- 460.208921 215.8
[M+CH3COO]- 474.224571 225.3
[M+Na-2H]- 436.185386 200.9
[M]+ 415.21017142 204.6
[M]- 415.21126858 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