CID 136948348

(6s)-6-[(2s)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one

Structural Information

Molecular Formula
C9H14N4O3
SMILES
C[C@@H](C([C@@H]1CNC2=C(N1)C(=O)NC=N2)O)O
InChI
InChI=1S/C9H14N4O3/c1-4(14)7(15)5-2-10-8-6(13-5)9(16)12-3-11-8/h3-5,7,13-15H,2H2,1H3,(H2,10,11,12,16)/t4-,5-,7?/m0/s1
InChIKey
XHZMOKNFPZDZBZ-CNGBTNQNSA-N
Compound name
(6S)-6-[(2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.1066 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11388 152.2
[M+Na]+ 249.09582 158.4
[M-H]- 225.09932 144.6
[M+NH4]+ 244.14042 162.3
[M+K]+ 265.06976 153.1
[M+H-H2O]+ 209.10386 144.8
[M+HCOO]- 271.10480 159.7
[M+CH3COO]- 285.12045 178.8
[M+Na-2H]- 247.08127 155.5
[M]+ 226.10605 144.3
[M]- 226.10715 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe