CID 135509077

5,6-cyclic-tetrahydropteridine

Structural Information

Molecular Formula
C8H9N5O3
SMILES
C1[C@@H]2COC(=O)N2C3=C(N1)N=C(NC3=O)N
InChI
InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1
InChIKey
XAZOBOCYEGBXHD-GSVOUGTGSA-N
Compound name
(6aR)-3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

223.07054 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07782 147.7
[M+Na]+ 246.05976 157.7
[M-H]- 222.06326 145.9
[M+NH4]+ 241.10436 161.4
[M+K]+ 262.03370 153.7
[M+H-H2O]+ 206.06780 139.9
[M+HCOO]- 268.06874 160.7
[M+CH3COO]- 282.08439 158.2
[M+Na-2H]- 244.04521 152.7
[M]+ 223.06999 143.4
[M]- 223.07109 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe