CID 3065556

108445-42-7

Structural Information

Molecular Formula
C25H29N3O3
SMILES
CC[C@H]1CC2=CC(=C(C=C2C3=CC(=NC(=O)N13)NC4=C(C=C(C=C4C)C)C)OC)OC
InChI
InChI=1S/C25H29N3O3/c1-7-18-10-17-11-21(30-5)22(31-6)12-19(17)20-13-23(27-25(29)28(18)20)26-24-15(3)8-14(2)9-16(24)4/h8-9,11-13,18H,7,10H2,1-6H3,(H,26,27,29)/t18-/m0/s1
InChIKey
ZPHDEHCTDNLLOW-SFHVURJKSA-N
Compound name
(6S)-6-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

419.2209 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.22818 207.2
[M+Na]+ 442.21012 224.0
[M+NH4]+ 437.25472 214.2
[M+K]+ 458.18406 214.6
[M-H]- 418.21362 212.6
[M+Na-2H]- 440.19557 212.8
[M]+ 419.22035 211.3
[M]- 419.22145 211.3
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