PubChemLite - 108446-02-2 (C27H33N3O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)CC(N3C2=CC(=NC4=C(C=C(C=C4C)C)C)N(C3=O)C)C)OCC

InChI

InChI=1S/C27H33N3O3/c1-8-32-23-13-20-12-19(6)30-22(21(20)14-24(23)33-9-2)15-25(29(7)27(30)31)28-26-17(4)10-16(3)11-18(26)5/h10-11,13-15,19H,8-9,12H2,1-7H3

InChIKey

MIMOFCYVZVVZRG-UHFFFAOYSA-N

Compound name

9,10-diethoxy-3,6-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

108446-02-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe