CID 135520106

Diacetylbiopterin

Structural Information

Molecular Formula
C13H15N5O5
SMILES
C[C@@H]([C@@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)OC(=O)C)OC(=O)C
InChI
InChI=1S/C13H15N5O5/c1-5(22-6(2)19)10(23-7(3)20)8-4-15-11-9(16-8)12(21)18-13(14)17-11/h4-5,10H,1-3H3,(H3,14,15,17,18,21)/t5-,10-/m0/s1
InChIKey
ZBYBSVILJUOUFR-RRAGMBSWSA-N
Compound name
[(1R,2S)-1-acetyloxy-1-(2-amino-4-oxo-3H-pteridin-6-yl)propan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

321.10733 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11461 171.0
[M+Na]+ 344.09655 178.8
[M-H]- 320.10005 169.2
[M+NH4]+ 339.14115 179.5
[M+K]+ 360.07049 176.6
[M+H-H2O]+ 304.10459 162.1
[M+HCOO]- 366.10553 185.3
[M+CH3COO]- 380.12118 208.5
[M+Na-2H]- 342.08200 173.3
[M]+ 321.10678 173.3
[M]- 321.10788 173.3
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