108445-42-7 (C25H29N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29N3O3/c1-7-18-10-17-11-21(30-5)22(31-6)12-19(17)20-13-23(27-25(29)28(18)20)26-24-15(3)8-14(2)9-16(24)4/h8-9,11-13,18H,7,10H2,1-6H3,(H,26,27,29)/t18-/m0/s1

InChIKey

ZPHDEHCTDNLLOW-SFHVURJKSA-N

Compound name

(6S)-6-ethyl-9,10-dimethoxy-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]+	420.228176	208.3
[M+Na]+	442.210118	218.3
[M-H]-	418.213624	214.7
[M+NH4]+	437.254723	218.4
[M+K]+	458.184058	212.3
[M+H-H2O]+	402.218160	196.8
[M+HCOO]-	464.219101	225.1
[M+CH3COO]-	478.234751	237.5
[M+Na-2H]-	440.195566	209.3
[M]+	419.22035142	214.1
[M]-	419.22144858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.228176

208.3

[M+Na]+

442.210118

218.3

[M-H]-

418.213624

214.7

[M+NH4]+

437.254723

218.4

[M+K]+

458.184058

212.3

[M+H-H2O]+

402.218160

196.8

[M+HCOO]-

464.219101

225.1

[M+CH3COO]-

478.234751

237.5

[M+Na-2H]-

440.195566

209.3

[M]+

419.22035142

214.1

[M]-

419.22144858

214.1

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

108445-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe