PubChemLite - 108446-03-3 (C26H31N3O4)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC(=C(C(=C2C3=CC(=NC4=C(C=C(C=C4C)C)C)N(C(=O)N13)C)OC)OC)OC

InChI

InChI=1S/C26H31N3O4/c1-14-9-15(2)23(16(3)10-14)27-21-13-19-22-18(11-17(4)29(19)26(30)28(21)5)12-20(31-6)24(32-7)25(22)33-8/h9-10,12-13,17H,11H2,1-8H3

InChIKey

UALCNRRTPBHCSX-UHFFFAOYSA-N

Compound name

9,10,11-trimethoxy-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]+	450.23873	215.8
[M+Na]+	472.22067	227.5
[M-H]-	448.22417	224.0
[M+NH4]+	467.26527	225.7
[M+K]+	488.19461	222.5
[M+H-H2O]+	432.22871	204.0
[M+HCOO]-	494.22965	233.8
[M+CH3COO]-	508.24530	246.4
[M+Na-2H]-	470.20612	215.3
[M]+	449.23090	225.0
[M]-	449.23200	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.23873

215.8

[M+Na]+

472.22067

227.5

[M-H]-

448.22417

224.0

[M+NH4]+

467.26527

225.7

[M+K]+

488.19461

222.5

[M+H-H2O]+

432.22871

204.0

[M+HCOO]-

494.22965

233.8

[M+CH3COO]-

508.24530

246.4

[M+Na-2H]-

470.20612

215.3

[M]+

449.23090

225.0

[M]-

449.23200

225.0

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

108446-03-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe