CID 5275941

Chembl47089

Structural Information

Molecular Formula
C25H25N3O6
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35)O
InChI
InChI=1S/C25H25N3O6/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)20(34-21)12-26-24(31)22-15-7-3-5-9-18(15)33-19-10-6-4-8-16(19)22/h3-10,13,17,20-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,20+,21+/m0/s1
InChIKey
BSPCELJBUAMHEE-IOMROCGXSA-N
Compound name
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

463.17435 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.18163 210.4
[M+Na]+ 486.16357 216.9
[M-H]- 462.16707 218.3
[M+NH4]+ 481.20817 214.9
[M+K]+ 502.13751 213.1
[M+H-H2O]+ 446.17161 200.1
[M+HCOO]- 508.17255 221.7
[M+CH3COO]- 522.18820 217.5
[M+Na-2H]- 484.14902 210.0
[M]+ 463.17380 211.1
[M]- 463.17490 211.1
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.