108445-40-5 (C24H27N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27N3O3/c1-13-7-14(2)23(15(3)8-13)25-22-12-19-18-11-21(30-6)20(29-5)10-17(18)9-16(4)27(19)24(28)26-22/h7-8,10-12,16H,9H2,1-6H3,(H,25,26,28)/t16-/m0/s1

InChIKey

VRDZFQAUAFYRDQ-INIZCTEOSA-N

Compound name

(6S)-9,10-dimethoxy-6-methyl-2-(2,4,6-trimethylanilino)-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]+	406.212506	203.8
[M+Na]+	428.194448	214.3
[M-H]-	404.197954	210.4
[M+NH4]+	423.239053	214.5
[M+K]+	444.168388	208.5
[M+H-H2O]+	388.202490	192.6
[M+HCOO]-	450.203431	221.0
[M+CH3COO]-	464.219081	234.6
[M+Na-2H]-	426.179896	205.4
[M]+	405.20468142	209.3
[M]-	405.20577858	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.212506

203.8

[M+Na]+

428.194448

214.3

[M-H]-

404.197954

210.4

[M+NH4]+

423.239053

214.5

[M+K]+

444.168388

208.5

[M+H-H2O]+

388.202490

192.6

[M+HCOO]-

450.203431

221.0

[M+CH3COO]-

464.219081

234.6

[M+Na-2H]-

426.179896

205.4

[M]+

405.20468142

209.3

[M]-

405.20577858

209.3

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

108445-40-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe