CID 135418307

Tetrahydroneopterin

Structural Information

Molecular Formula
C9H15N5O4
SMILES
C1C(NC2=C(N1)N=C(NC2=O)N)C(C(CO)O)O
InChI
InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)
InChIKey
XHIXPVCTDRNTTC-UHFFFAOYSA-N
Compound name
2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

66
Patents

257.1124 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.11968 158.5
[M+Na]+ 280.10162 164.1
[M-H]- 256.10512 149.5
[M+NH4]+ 275.14622 166.2
[M+K]+ 296.07556 158.6
[M+H-H2O]+ 240.10966 151.2
[M+HCOO]- 302.11060 165.1
[M+CH3COO]- 316.12625 185.8
[M+Na-2H]- 278.08707 160.3
[M]+ 257.11185 149.1
[M]- 257.11295 149.1
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