CID 5271810

Schembl6714996

Structural Information

Molecular Formula
C10H15ClN3O15P3
SMILES
C1=C(N=C(C(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)N)Cl
InChI
InChI=1S/C10H15ClN3O15P3/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1
InChIKey
FNEWXJBTHWQTQF-KAFVXXCXSA-N
Compound name
[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-chloro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

544.9404 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.94768 181.6
[M+Na]+ 567.92962 185.8
[M-H]- 543.93312 180.1
[M+NH4]+ 562.97422 182.2
[M+K]+ 583.90356 180.6
[M+H-H2O]+ 527.93766 169.1
[M+HCOO]- 589.93860 185.4
[M+CH3COO]- 603.95425 235.9
[M+Na-2H]- 565.91507 188.5
[M]+ 544.93985 172.9
[M]- 544.94095 172.9
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

patents stripe