PubChemLite - Futalosinate (C19H18N4O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)O

InChI

InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1

InChIKey

VEDWXCWBMDQNCV-SCFUHWHPSA-N

Compound name

3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic 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]+	415.12483	194.0
[M+Na]+	437.10677	204.2
[M+NH4]+	432.15137	195.6
[M+K]+	453.08071	206.8
[M-H]-	413.11027	194.1
[M+Na-2H]-	435.09222	195.1
[M]+	414.11700	194.9
[M]-	414.11810	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.12483

194.0

[M+Na]+

437.10677

204.2

[M+NH4]+

432.15137

195.6

[M+K]+

453.08071

206.8

[M-H]-

413.11027

194.1

[M+Na-2H]-

435.09222

195.1

[M]+

414.11700

194.9

[M]-

414.11810

194.9

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

Futalosinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe