PubChemLite - 298680-25-8 (C26H31N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2CCNC(=O)N)OC)OC)C

InChI

InChI=1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)

InChIKey

CSOBIBXVIYAXFM-UHFFFAOYSA-N

Compound name

2-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea

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]+	478.24488	220.8
[M+Na]+	500.22682	228.9
[M-H]-	476.23032	227.8
[M+NH4]+	495.27142	227.9
[M+K]+	516.20076	224.0
[M+H-H2O]+	460.23486	208.7
[M+HCOO]-	522.23580	239.6
[M+CH3COO]-	536.25145	253.6
[M+Na-2H]-	498.21227	221.5
[M]+	477.23705	225.8
[M]-	477.23815	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.24488

220.8

[M+Na]+

500.22682

228.9

[M-H]-

476.23032

227.8

[M+NH4]+

495.27142

227.9

[M+K]+

516.20076

224.0

[M+H-H2O]+

460.23486

208.7

[M+HCOO]-

522.23580

239.6

[M+CH3COO]-

536.25145

253.6

[M+Na-2H]-

498.21227

221.5

[M]+

477.23705

225.8

[M]-

477.23815

225.8

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

298680-25-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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