PubChemLite - Aureofuscin (C16H19N5O9)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O[C@]5([C@@H]1O[C@@H]([C@H]([C@@H]5O)O)C(=O)O)O

InChI

InChI=1S/C16H19N5O9/c17-12-6-13(19-2-18-12)21(3-20-6)14-8(23)9-4(28-14)1-5-16(27,30-9)11(24)7(22)10(29-5)15(25)26/h2-5,7-11,14,22-24,27H,1H2,(H,25,26)(H2,17,18,19)/t4-,5-,7-,8-,9+,10+,11+,14-,16+/m1/s1

InChIKey

OJKCJHCMNLAGNV-DHZFVVQKSA-N

Compound name

(1R,3R,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,4,12,13-tetrahydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylic acid

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]+	426.12558	195.3
[M+Na]+	448.10752	202.3
[M+NH4]+	443.15212	198.3
[M+K]+	464.08146	206.1
[M-H]-	424.11102	196.4
[M+Na-2H]-	446.09297	190.6
[M]+	425.11775	196.0
[M]-	425.11885	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.12558

195.3

[M+Na]+

448.10752

202.3

[M+NH4]+

443.15212

198.3

[M+K]+

464.08146

206.1

[M-H]-

424.11102

196.4

[M+Na-2H]-

446.09297

190.6

[M]+

425.11775

196.0

[M]-

425.11885

196.0

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

Aureofuscin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe