CID 135509072

7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin

Structural Information

Molecular Formula
C16H19N5O2
SMILES
C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCC3=CC=CC=C3
InChI
InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
InChIKey
XMFJTCGUDFSWSW-INIZCTEOSA-N
Compound name
(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,8-dihydropteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.15387 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.161146 176.7
[M+Na]+ 336.143088 185.7
[M-H]- 312.146594 175.2
[M+NH4]+ 331.187693 186.5
[M+K]+ 352.117028 177.8
[M+H-H2O]+ 296.151130 167.0
[M+HCOO]- 358.152071 189.8
[M+CH3COO]- 372.167721 184.8
[M+Na-2H]- 334.128536 182.5
[M]+ 313.15332142 173.0
[M]- 313.15441858 173.0
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

No patent data available for this compound.