CID 135911934

N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-d-ribofuranosyl)aniline 5'-phosphate(2-)

Structural Information

Molecular Formula
C18H23N6O8P
SMILES
C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
InChI
InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/t11-,13-,14-,15+/m1/s1
InChIKey
VNLUYZYZRAWLHI-NGFQHRJXSA-N
Compound name
[(2R,3S,4R,5S)-5-[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]phenyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.1315 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.13878 207.4
[M+Na]+ 505.12072 210.1
[M-H]- 481.12422 205.4
[M+NH4]+ 500.16532 205.8
[M+K]+ 521.09466 207.4
[M+H-H2O]+ 465.12876 195.5
[M+HCOO]- 527.12970 218.2
[M+CH3COO]- 541.14535 232.5
[M+Na-2H]- 503.10617 210.2
[M]+ 482.13095 202.4
[M]- 482.13205 202.4
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.