PubChemLite - 9-amino-2-(2-(dimethylamino)ethyl)-6-((2-(dimethylamino)ethyl)amino)-2,3-dihydro-1h,7h-pyrimido(5,6,1-de)acridine-1,3,7-trione (C23H28N6O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC1=C2C3=C(C=C1)C(=O)N(C(=O)N3C4=C(C2=O)C=C(C=C4)N)CCN(C)C

InChI

InChI=1S/C23H28N6O3/c1-26(2)10-9-25-17-7-6-15-20-19(17)21(30)16-13-14(24)5-8-18(16)29(20)23(32)28(22(15)31)12-11-27(3)4/h5-8,13,25H,9-12,24H2,1-4H3

InChIKey

HVGHXUABOZQFRM-UHFFFAOYSA-N

Compound name

5-amino-15-[2-(dimethylamino)ethyl]-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione

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]+	437.22958	208.8
[M+Na]+	459.21152	218.3
[M-H]-	435.21502	214.8
[M+NH4]+	454.25612	219.3
[M+K]+	475.18546	214.5
[M+H-H2O]+	419.21956	197.5
[M+HCOO]-	481.22050	231.0
[M+CH3COO]-	495.23615	252.9
[M+Na-2H]-	457.19697	214.3
[M]+	436.22175	217.5
[M]-	436.22285	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.22958

208.8

[M+Na]+

459.21152

218.3

[M-H]-

435.21502

214.8

[M+NH4]+

454.25612

219.3

[M+K]+

475.18546

214.5

[M+H-H2O]+

419.21956

197.5

[M+HCOO]-

481.22050

231.0

[M+CH3COO]-

495.23615

252.9

[M+Na-2H]-

457.19697

214.3

[M]+

436.22175

217.5

[M]-

436.22285

217.5

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

9-amino-2-(2-(dimethylamino)ethyl)-6-((2-(dimethylamino)ethyl)amino)-2,3-dihydro-1h,7h-pyrimido(5,6,1-de)acridine-1,3,7-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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