CID 4486

Nifekalant

Structural Information

Molecular Formula
C19H27N5O5
SMILES
CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO
InChI
InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3
InChIKey
OEBPANQZQGQPHF-UHFFFAOYSA-N
Compound name
6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

169
References

860
Patents

405.20123 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20851 194.2
[M+Na]+ 428.19045 205.5
[M+NH4]+ 423.23505 197.5
[M+K]+ 444.16439 202.8
[M-H]- 404.19395 197.4
[M+Na-2H]- 426.17590 198.7
[M]+ 405.20068 196.2
[M]- 405.20178 196.2
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