108445-87-0 (C25H29N3O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN2C(=CC(=NC3=C(C=C(C=C3C)C)C)N(C2=O)C)C4=CC(=C(C=C14)OC)OC

InChI

InChI=1S/C25H29N3O3/c1-14-8-15(2)24(16(3)9-14)26-23-12-20-19-11-22(31-7)21(30-6)10-18(19)17(4)13-28(20)25(29)27(23)5/h8-12,17H,13H2,1-7H3/t17-/m1/s1

InChIKey

ULCVGPWVTYPDDM-QGZVFWFLSA-N

Compound name

(7S)-9,10-dimethoxy-3,7-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]+	420.228176	208.0
[M+Na]+	442.210118	219.7
[M-H]-	418.213624	216.1
[M+NH4]+	437.254723	219.0
[M+K]+	458.184058	213.9
[M+H-H2O]+	402.218160	196.4
[M+HCOO]-	464.219101	226.4
[M+CH3COO]-	478.234751	239.9
[M+Na-2H]-	440.195566	208.6
[M]+	419.22035142	215.1
[M]-	419.22144858	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.228176

208.0

[M+Na]+

442.210118

219.7

[M-H]-

418.213624

216.1

[M+NH4]+

437.254723

219.0

[M+K]+

458.184058

213.9

[M+H-H2O]+

402.218160

196.4

[M+HCOO]-

464.219101

226.4

[M+CH3COO]-

478.234751

239.9

[M+Na-2H]-

440.195566

208.6

[M]+

419.22035142

215.1

[M]-

419.22144858

215.1

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

108445-87-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe