CID 136032517

7,8-dihydroneopterin 2'-phosphate(2-)

Structural Information

Molecular Formula
C9H14N5O7P
SMILES
C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)OP(=O)(O)O)O
InChI
InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1
InChIKey
FBQANDYMCCZFCT-XINAWCOVSA-N
Compound name
[(1S,2R)-1-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-1,3-dihydroxypropan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.06308 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07036 172.4
[M+Na]+ 358.05230 177.0
[M-H]- 334.05580 162.8
[M+NH4]+ 353.09690 176.9
[M+K]+ 374.02624 174.4
[M+H-H2O]+ 318.06034 162.7
[M+HCOO]- 380.06128 184.1
[M+CH3COO]- 394.07693 199.6
[M+Na-2H]- 356.03775 173.2
[M]+ 335.06253 167.6
[M]- 335.06363 167.6
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

No patent data available for this compound.