CID 135857543

Tetrahydrosulfopterin

Structural Information

Molecular Formula
C18H26N6O5
SMILES
C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C18H26N6O5/c19-18-23-16-14(17(29)24-18)22-11(7-21-16)6-20-10-3-1-9(2-4-10)5-12(26)15(28)13(27)8-25/h1-4,11-13,15,20,22,25-28H,5-8H2,(H4,19,21,23,24,29)/t11?,12-,13+,15-/m0/s1
InChIKey
NAKPFGZQINPHPR-FLTXBFBQSA-N
Compound name
2-amino-6-[[4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]anilino]methyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.19647 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20375 193.1
[M+Na]+ 429.18569 198.5
[M+NH4]+ 424.23029 193.5
[M+K]+ 445.15963 198.4
[M-H]- 405.18919 190.3
[M+Na-2H]- 427.17114 192.1
[M]+ 406.19592 192.0
[M]- 406.19702 192.0
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.