CID 5537

Trequinsin

Structural Information

Molecular Formula
C24H27N3O3
SMILES
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C
InChI
InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3
InChIKey
MCMSJVMUSBZUCN-UHFFFAOYSA-N
Compound name
9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

68
References

2065
Patents

405.20523 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.21251 201.4
[M+Na]+ 428.19445 219.0
[M+NH4]+ 423.23905 208.7
[M+K]+ 444.16839 209.6
[M-H]- 404.19795 207.1
[M+Na-2H]- 426.17990 207.9
[M]+ 405.20468 205.8
[M]- 405.20578 205.8
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