108445-55-2 (C26H31N3O3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CC2=CC(=C(C=C2C3=CC(=NC4=C(C=C(C=C4C)C)C)N(C(=O)N13)C)OC)OC

InChI

InChI=1S/C26H31N3O3/c1-8-19-11-18-12-22(31-6)23(32-7)13-20(18)21-14-24(28(5)26(30)29(19)21)27-25-16(3)9-15(2)10-17(25)4/h9-10,12-14,19H,8,11H2,1-7H3/t19-/m0/s1

InChIKey

ZAYQQSOIFXBLKS-IBGZPJMESA-N

Compound name

(6S)-6-ethyl-9,10-dimethoxy-3-methyl-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	212.5
[M+Na]+	456.225758	223.7
[M-H]-	432.229264	220.5
[M+NH4]+	451.270363	223.0
[M+K]+	472.199698	217.7
[M+H-H2O]+	416.233800	200.7
[M+HCOO]-	478.234741	230.5
[M+CH3COO]-	492.250391	242.8
[M+Na-2H]-	454.211206	212.6
[M]+	433.23599142	220.0
[M]-	433.23708858	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.243816

212.5

[M+Na]+

456.225758

223.7

[M-H]-

432.229264

220.5

[M+NH4]+

451.270363

223.0

[M+K]+

472.199698

217.7

[M+H-H2O]+

416.233800

200.7

[M+HCOO]-

478.234741

230.5

[M+CH3COO]-

492.250391

242.8

[M+Na-2H]-

454.211206

212.6

[M]+

433.23599142

220.0

[M]-

433.23708858

220.0

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

108445-55-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe