PubChemLite - 8-(dimethylamino)-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione (C18H23N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1

InChIKey

IGQLDUYTWDABFK-GUTXKFCHSA-N

Compound name

8-(dimethylamino)-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

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]+	406.17211	193.9
[M+Na]+	428.15405	200.8
[M-H]-	404.15755	189.9
[M+NH4]+	423.19865	198.4
[M+K]+	444.12799	197.2
[M+H-H2O]+	388.16209	185.3
[M+HCOO]-	450.16303	201.8
[M+CH3COO]-	464.17868	224.4
[M+Na-2H]-	426.13950	194.7
[M]+	405.16428	195.8
[M]-	405.16538	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.17211

193.9

[M+Na]+

428.15405

200.8

[M-H]-

404.15755

189.9

[M+NH4]+

423.19865

198.4

[M+K]+

444.12799

197.2

[M+H-H2O]+

388.16209

185.3

[M+HCOO]-

450.16303

201.8

[M+CH3COO]-

464.17868

224.4

[M+Na-2H]-

426.13950

194.7

[M]+

405.16428

195.8

[M]-

405.16538

195.8

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

8-(dimethylamino)-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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