CID 3065635

108446-18-0

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4C(CN3C(=O)N2C)(C)C)OC)OC)C
InChI
InChI=1S/C26H31N3O3/c1-15-9-16(2)24(17(3)10-15)27-23-13-20-18-11-21(31-7)22(32-8)12-19(18)26(4,5)14-29(20)25(30)28(23)6/h9-13H,14H2,1-8H3
InChIKey
OJTPNRQOKSMXOT-UHFFFAOYSA-N
Compound name
9,10-dimethoxy-3,7,7-trimethyl-2-(2,4,6-trimethylphenyl)imino-6H-pyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

433.23654 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.24382 209.9
[M+Na]+ 456.22576 222.3
[M-H]- 432.22926 218.2
[M+NH4]+ 451.27036 222.5
[M+K]+ 472.19970 216.7
[M+H-H2O]+ 416.23380 198.4
[M+HCOO]- 478.23474 228.0
[M+CH3COO]- 492.25039 242.2
[M+Na-2H]- 454.21121 211.4
[M]+ 433.23599 217.8
[M]- 433.23709 217.8
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