PubChemLite - Sapropterin (C9H15N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O

InChI

InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1

InChIKey

FNKQXYHWGSIFBK-RPDRRWSUSA-N

Compound name

(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

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]+	242.12478	153.3
[M+Na]+	264.10672	161.1
[M+NH4]+	259.15132	156.5
[M+K]+	280.08066	160.0
[M-H]-	240.11022	149.6
[M+Na-2H]-	262.09217	153.1
[M]+	241.11695	152.5
[M]-	241.11805	152.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

242.12478

153.3

[M+Na]+

264.10672

161.1

[M+NH4]+

259.15132

156.5

[M+K]+

280.08066

160.0

[M-H]-

240.11022

149.6

[M+Na-2H]-

262.09217

153.1

[M]+

241.11695

152.5

[M]-

241.11805

152.5

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

Sapropterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe