108445-57-4 (C26H31N3O3)

Structural Information

Molecular Formula

SMILES

CC1C(N2C(=CC(=NC3=C(C=C(C=C3C)C)C)N(C2=O)C)C4=CC(=C(C=C14)OC)OC)C

InChI

InChI=1S/C26H31N3O3/c1-14-9-15(2)25(16(3)10-14)27-24-13-21-20-12-23(32-8)22(31-7)11-19(20)17(4)18(5)29(21)26(30)28(24)6/h9-13,17-18H,1-8H3

InChIKey

SVCNROAQVMNYJZ-UHFFFAOYSA-N

Compound name

9,10-dimethoxy-3,6,7-trimethyl-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]+	434.243816	212.8
[M+Na]+	456.225758	224.9
[M-H]-	432.229264	221.1
[M+NH4]+	451.270363	223.6
[M+K]+	472.199698	219.0
[M+H-H2O]+	416.233800	201.3
[M+HCOO]-	478.234741	230.8
[M+CH3COO]-	492.250391	244.1
[M+Na-2H]-	454.211206	212.1
[M]+	433.23599142	220.7
[M]-	433.23708858	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.243816

212.8

[M+Na]+

456.225758

224.9

[M-H]-

432.229264

221.1

[M+NH4]+

451.270363

223.6

[M+K]+

472.199698

219.0

[M+H-H2O]+

416.233800

201.3

[M+HCOO]-

478.234741

230.8

[M+CH3COO]-

492.250391

244.1

[M+Na-2H]-

454.211206

212.1

[M]+

433.23599142

220.7

[M]-

433.23708858

220.7

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

108445-57-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe