PubChemLite - 108446-00-0 (C25H29N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=C(C=CC(=C2OC)OC)C3=CC(=NC4=C(C=C(C=C4C)C)C)N(C(=O)N13)C

InChI

InChI=1S/C25H29N3O3/c1-14-10-15(2)23(16(3)11-14)26-22-13-20-18-8-9-21(30-6)24(31-7)19(18)12-17(4)28(20)25(29)27(22)5/h8-11,13,17H,12H2,1-7H3/t17-/m0/s1

InChIKey

UEAJSSFJPXHBQW-KRWDZBQOSA-N

Compound name

(6S)-8,9-dimethoxy-3,6-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]+	420.22818	208.0
[M+Na]+	442.21012	219.7
[M-H]-	418.21362	216.1
[M+NH4]+	437.25472	219.0
[M+K]+	458.18406	213.9
[M+H-H2O]+	402.21816	196.4
[M+HCOO]-	464.21910	226.4
[M+CH3COO]-	478.23475	239.9
[M+Na-2H]-	440.19557	208.6
[M]+	419.22035	215.1
[M]-	419.22145	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.22818

208.0

[M+Na]+

442.21012

219.7

[M-H]-

418.21362

216.1

[M+NH4]+

437.25472

219.0

[M+K]+

458.18406

213.9

[M+H-H2O]+

402.21816

196.4

[M+HCOO]-

464.21910

226.4

[M+CH3COO]-

478.23475

239.9

[M+Na-2H]-

440.19557

208.6

[M]+

419.22035

215.1

[M]-

419.22145

215.1

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

108446-00-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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