CID 135398721

Neopterin

Structural Information

Molecular Formula
C9H11N5O4
SMILES
C1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1
InChIKey
BMQYVXCPAOLZOK-XINAWCOVSA-N
Compound name
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3126
References

5168
Patents

253.0811 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08838 155.0
[M+Na]+ 276.07032 163.4
[M-H]- 252.07382 149.6
[M+NH4]+ 271.11492 164.5
[M+K]+ 292.04426 159.0
[M+H-H2O]+ 236.07836 147.2
[M+HCOO]- 298.07930 167.5
[M+CH3COO]- 312.09495 188.9
[M+Na-2H]- 274.05577 159.8
[M]+ 253.08055 151.9
[M]- 253.08165 151.9
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