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]+ 314.16115 176.7
[M+Na]+ 336.14309 185.7
[M-H]- 312.14659 175.2
[M+NH4]+ 331.18769 186.5
[M+K]+ 352.11703 177.8
[M+H-H2O]+ 296.15113 167.0
[M+HCOO]- 358.15207 189.8
[M+CH3COO]- 372.16772 184.8
[M+Na-2H]- 334.12854 182.5
[M]+ 313.15332 173.0
[M]- 313.15442 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.