PubChemLite - 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]+	420.22818	206.5
[M+Na]+	442.21012	224.2
[M+NH4]+	437.25472	213.6
[M+K]+	458.18406	214.7
[M-H]-	418.21362	212.2
[M+Na-2H]-	440.19557	212.4
[M]+	419.22035	210.9
[M]-	419.22145	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.22818

206.5

[M+Na]+

442.21012

224.2

[M+NH4]+

437.25472

213.6

[M+K]+

458.18406

214.7

[M-H]-

418.21362

212.2

[M+Na-2H]-

440.19557

212.4

[M]+

419.22035

210.9

[M]-

419.22145

210.9

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

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