CID 135398602

7,8-dihydroneopterin

Structural Information

Molecular Formula
C9H13N5O4
SMILES
C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
InChIKey
YQIFAMYNGGOTFB-XINAWCOVSA-N
Compound name
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

77
References

362
Patents

255.09676 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10404 156.7
[M+Na]+ 278.08598 163.7
[M-H]- 254.08948 149.5
[M+NH4]+ 273.13058 165.3
[M+K]+ 294.05992 158.8
[M+H-H2O]+ 238.09402 149.2
[M+HCOO]- 300.09496 166.3
[M+CH3COO]- 314.11061 187.3
[M+Na-2H]- 276.07143 160.0
[M]+ 255.09621 150.4
[M]- 255.09731 150.4
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