PubChemLite - 91210-34-3 (C26H32N3O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2CP(=O)(C)C)OC)OC)C

InChI

InChI=1S/C26H32N3O4P/c1-16-10-17(2)25(18(3)11-16)27-24-14-21-20-13-23(33-5)22(32-4)12-19(20)8-9-28(21)26(30)29(24)15-34(6,7)31/h10-14H,8-9,15H2,1-7H3

InChIKey

DPSBPGVCSPTWHR-UHFFFAOYSA-N

Compound name

3-(dimethylphosphorylmethyl)-9,10-dimethoxy-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]+	482.22032	222.9
[M+Na]+	504.20226	232.1
[M-H]-	480.20576	229.3
[M+NH4]+	499.24686	231.3
[M+K]+	520.17620	227.6
[M+H-H2O]+	464.21030	208.8
[M+HCOO]-	526.21124	244.3
[M+CH3COO]-	540.22689	250.3
[M+Na-2H]-	502.18771	221.1
[M]+	481.21249	230.5
[M]-	481.21359	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22032

222.9

[M+Na]+

504.20226

232.1

[M-H]-

480.20576

229.3

[M+NH4]+

499.24686

231.3

[M+K]+

520.17620

227.6

[M+H-H2O]+

464.21030

208.8

[M+HCOO]-

526.21124

244.3

[M+CH3COO]-

540.22689

250.3

[M+Na-2H]-

502.18771

221.1

[M]+

481.21249

230.5

[M]-

481.21359

230.5

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

91210-34-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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