CID 3065614

108445-89-2

Structural Information

Molecular Formula
C28H35N3O3
SMILES
CCC1(CN2C(=CC(=NC3=C(C=C(C=C3C)C)C)N(C2=O)C)C4=CC(=C(C=C41)OC)OC)CC
InChI
InChI=1S/C28H35N3O3/c1-9-28(10-2)16-31-22(20-13-23(33-7)24(34-8)14-21(20)28)15-25(30(6)27(31)32)29-26-18(4)11-17(3)12-19(26)5/h11-15H,9-10,16H2,1-8H3
InChIKey
CMVMPLHUFDPAMR-UHFFFAOYSA-N
Compound name
7,7-diethyl-9,10-dimethoxy-3-methyl-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

2
Patents

461.26785 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.27513 218.8
[M+Na]+ 484.25707 230.2
[M-H]- 460.26057 226.7
[M+NH4]+ 479.30167 230.2
[M+K]+ 500.23101 224.3
[M+H-H2O]+ 444.26511 206.9
[M+HCOO]- 506.26605 236.2
[M+CH3COO]- 520.28170 248.0
[M+Na-2H]- 482.24252 219.2
[M]+ 461.26730 227.3
[M]- 461.26840 227.3
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