CID 3065606

108445-84-7

Structural Information

Molecular Formula
C26H31N3O3
SMILES
CCC1=C(C(=CC=C1)CC)N=C2C=C3C4=CC(=C(C=C4C(CN3C(=O)N2C)C)OC)OC
InChI
InChI=1S/C26H31N3O3/c1-7-17-10-9-11-18(8-2)25(17)27-24-14-21-20-13-23(32-6)22(31-5)12-19(20)16(3)15-29(21)26(30)28(24)4/h9-14,16H,7-8,15H2,1-6H3
InChIKey
PAHJSXCDDCQEMM-UHFFFAOYSA-N
Compound name
2-(2,6-diethylphenyl)imino-9,10-dimethoxy-3,7-dimethyl-6,7-dihydropyrimido[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 212.1
[M+Na]+ 456.22576 222.4
[M-H]- 432.22926 219.6
[M+NH4]+ 451.27036 222.2
[M+K]+ 472.19970 216.3
[M+H-H2O]+ 416.23380 200.0
[M+HCOO]- 478.23474 230.2
[M+CH3COO]- 492.25039 241.4
[M+Na-2H]- 454.21121 212.9
[M]+ 433.23599 219.1
[M]- 433.23709 219.1
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