Dtxsid60965368 (C18H23N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(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)

InChIKey

IGQLDUYTWDABFK-UHFFFAOYSA-N

Compound name

8-(dimethylamino)-7-methyl-10-(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]+	406.172106	193.9
[M+Na]+	428.154048	200.8
[M-H]-	404.157554	189.9
[M+NH4]+	423.198653	198.4
[M+K]+	444.127988	197.2
[M+H-H2O]+	388.162090	185.3
[M+HCOO]-	450.163031	201.8
[M+CH3COO]-	464.178681	224.4
[M+Na-2H]-	426.139496	194.7
[M]+	405.16428142	195.8
[M]-	405.16537858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.172106

193.9

[M+Na]+

428.154048

200.8

[M-H]-

404.157554

189.9

[M+NH4]+

423.198653

198.4

[M+K]+

444.127988

197.2

[M+H-H2O]+

388.162090

185.3

[M+HCOO]-

450.163031

201.8

[M+CH3COO]-

464.178681

224.4

[M+Na-2H]-

426.139496

194.7

[M]+

405.16428142

195.8

[M]-

405.16537858

195.8

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

Dtxsid60965368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe