CID 3065578

108445-58-5

Structural Information

Molecular Formula
C27H33N3O3
SMILES
CCCN1C(=NC2=C(C=C(C=C2C)C)C)C=C3C4=CC(=C(C=C4C(CN3C1=O)C)OC)OC
InChI
InChI=1S/C27H33N3O3/c1-8-9-29-25(28-26-17(3)10-16(2)11-18(26)4)14-22-21-13-24(33-7)23(32-6)12-20(21)19(5)15-30(22)27(29)31/h10-14,19H,8-9,15H2,1-7H3
InChIKey
SFGAWJATIORJKM-UHFFFAOYSA-N
Compound name
9,10-dimethoxy-7-methyl-3-propyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

447.2522 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.25948 217.1
[M+Na]+ 470.24142 227.7
[M-H]- 446.24492 224.7
[M+NH4]+ 465.28602 226.9
[M+K]+ 486.21536 221.6
[M+H-H2O]+ 430.24946 205.0
[M+HCOO]- 492.25040 234.7
[M+CH3COO]- 506.26605 245.6
[M+Na-2H]- 468.22687 216.5
[M]+ 447.25165 224.8
[M]- 447.25275 224.8
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