CID 387287

Nsc680981

Structural Information

Molecular Formula
C23H21N5O5
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN=C4C(=N3)C(=NC(=O)N4C5C(C(C(O5)CO)O)O)N
InChI
InChI=1S/C23H21N5O5/c24-20-17-21(28(23(32)27-20)22-19(31)18(30)16(11-29)33-22)25-10-15(26-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,16,18-19,22,29-31H,11H2,(H2,24,27,32)
InChIKey
ATCVFVUEODILGB-UHFFFAOYSA-N
Compound name
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-phenylphenyl)pteridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.15427 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16155 208.1
[M+Na]+ 470.14349 216.5
[M-H]- 446.14699 214.6
[M+NH4]+ 465.18809 210.1
[M+K]+ 486.11743 210.0
[M+H-H2O]+ 430.15153 196.2
[M+HCOO]- 492.15247 219.6
[M+CH3COO]- 506.16812 214.8
[M+Na-2H]- 468.12894 207.3
[M]+ 447.15372 207.0
[M]- 447.15482 207.0
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.