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)pyridin-2-yl]oxybut-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]+ 371.20778 189.4
[M+Na]+ 393.18972 192.4
[M-H]- 369.19322 194.9
[M+NH4]+ 388.23432 191.4
[M+K]+ 409.16366 190.7
[M+H-H2O]+ 353.19776 171.9
[M+HCOO]- 415.19870 208.4
[M+CH3COO]- 429.21435 224.3
[M+Na-2H]- 391.17517 190.6
[M]+ 370.19995 197.5
[M]- 370.20105 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.