CID 6443429

Asdup

Structural Information

Molecular Formula
C17H18N5O8P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C3=CC(=CC=C3)N=[N+]=[N-])COP(=O)(O)O)O
InChI
InChI=1S/C17H18N5O8P/c18-21-20-12-3-1-2-10(6-12)4-5-11-8-22(17(25)19-16(11)24)15-7-13(23)14(30-15)9-29-31(26,27)28/h1-6,8,13-15,23H,7,9H2,(H,19,24,25)(H2,26,27,28)/b5-4+/t13-,14+,15+/m0/s1
InChIKey
RQGODBGSHDVKAI-NMJJRHIFSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-2-(3-azidophenyl)ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

451.0893 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09658 195.6
[M+Na]+ 474.07852 199.2
[M-H]- 450.08202 200.7
[M+NH4]+ 469.12312 199.1
[M+K]+ 490.05246 191.7
[M+H-H2O]+ 434.08656 187.8
[M+HCOO]- 496.08750 220.1
[M+CH3COO]- 510.10315 221.9
[M+Na-2H]- 472.06397 200.8
[M]+ 451.08875 192.8
[M]- 451.08985 192.8
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.