CID 5271812

Schembl6712366

Structural Information

Molecular Formula
C11H18N3O15P3
SMILES
CC1=CN(C(=O)C(=N1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C11H18N3O15P3/c1-4-2-14(10(18)6(13-4)9(12)17)11-8(16)7(15)5(27-11)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,5,7-8,11,15-16H,3H2,1H3,(H2,12,17)(H,22,23)(H,24,25)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey
GUMJTSURITWIQD-IOSLPCCCSA-N
Compound name
[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-methyl-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

1
Patents

524.99506 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.00234 194.0
[M+Na]+ 547.98428 197.9
[M-H]- 523.98778 192.2
[M+NH4]+ 543.02888 194.4
[M+K]+ 563.95822 192.6
[M+H-H2O]+ 507.99232 180.9
[M+HCOO]- 569.99326 197.3
[M+CH3COO]- 584.00891 235.4
[M+Na-2H]- 545.96973 199.4
[M]+ 524.99451 185.1
[M]- 524.99561 185.1
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

patents stripe