PubChemLite - Chebi:136518 (C16H19N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1

InChIKey

BZHBNLOEUZEUOA-LOWVWBTDSA-N

Compound name

8-amino-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]+	378.14082	186.9
[M+Na]+	400.12276	194.7
[M-H]-	376.12626	181.4
[M+NH4]+	395.16736	191.7
[M+K]+	416.09670	189.8
[M+H-H2O]+	360.13080	178.8
[M+HCOO]-	422.13174	194.4
[M+CH3COO]-	436.14739	215.5
[M+Na-2H]-	398.10821	188.2
[M]+	377.13299	186.1
[M]-	377.13409	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.14082

186.9

[M+Na]+

400.12276

194.7

[M-H]-

376.12626

181.4

[M+NH4]+

395.16736

191.7

[M+K]+

416.09670

189.8

[M+H-H2O]+

360.13080

178.8

[M+HCOO]-

422.13174

194.4

[M+CH3COO]-

436.14739

215.5

[M+Na-2H]-

398.10821

188.2

[M]+

377.13299

186.1

[M]-

377.13409

186.1

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

Chebi:136518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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