PubChemLite - 108445-82-5 (C28H35N3O3)

Structural Information

Molecular Formula

SMILES

CC1CN2C(=CC(=NC3=C(C=CC=C3C(C)C)C(C)C)N(C2=O)C)C4=CC(=C(C=C14)OC)OC

InChI

InChI=1S/C28H35N3O3/c1-16(2)19-10-9-11-20(17(3)4)27(19)29-26-14-23-22-13-25(34-8)24(33-7)12-21(22)18(5)15-31(23)28(32)30(26)6/h9-14,16-18H,15H2,1-8H3

InChIKey

CQQVVQZVEOTJKD-UHFFFAOYSA-N

Compound name

2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethoxy-3,7-dimethyl-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]+	462.27513	219.3
[M+Na]+	484.25707	228.0
[M-H]-	460.26057	226.6
[M+NH4]+	479.30167	228.1
[M+K]+	500.23101	222.8
[M+H-H2O]+	444.26511	207.5
[M+HCOO]-	506.26605	234.7
[M+CH3COO]-	520.28170	249.0
[M+Na-2H]-	482.24252	217.1
[M]+	461.26730	225.8
[M]-	461.26840	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.27513

219.3

[M+Na]+

484.25707

228.0

[M-H]-

460.26057

226.6

[M+NH4]+

479.30167

228.1

[M+K]+

500.23101

222.8

[M+H-H2O]+

444.26511

207.5

[M+HCOO]-

506.26605

234.7

[M+CH3COO]-

520.28170

249.0

[M+Na-2H]-

482.24252

217.1

[M]+

461.26730

225.8

[M]-

461.26840

225.8

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

108445-82-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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