CID 13672476

103922-34-5

Structural Information

Molecular Formula
C20H26N4O3
SMILES
CNC1=C(C(=O)C1=O)NC/C=C/COC2=NC=CC(=C2)CN3CCCCC3
InChI
InChI=1S/C20H26N4O3/c1-21-17-18(20(26)19(17)25)23-8-3-6-12-27-16-13-15(7-9-22-16)14-24-10-4-2-5-11-24/h3,6-7,9,13,21,23H,2,4-5,8,10-12,14H2,1H3/b6-3+
InChIKey
MFYXFHKFCSAAQL-ZZXKWVIFSA-N
Compound name
3-(methylamino)-4-[[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.2005 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.207776 189.4
[M+Na]+ 393.189718 192.4
[M-H]- 369.193224 194.9
[M+NH4]+ 388.234323 191.4
[M+K]+ 409.163658 190.7
[M+H-H2O]+ 353.197760 171.9
[M+HCOO]- 415.198701 208.4
[M+CH3COO]- 429.214351 224.3
[M+Na-2H]- 391.175166 190.6
[M]+ 370.19995142 197.5
[M]- 370.20104858 197.5
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

No patent data available for this compound.