CID 473648

Mettp

Structural Information

Molecular Formula
C12H19N2O15P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)C)O
InChI
InChI=1S/C12H19N2O15P3/c1-6-4-14(11(18)13-10(6)17)9-3-8(16)12(27-9,7(2)15)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,8-9,16H,3,5H2,1-2H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t8-,9+,12-/m0/s1
InChIKey
QQOCBVIJPIEWKC-SBMIAAHKSA-N
Compound name
[[(2R,3S,5R)-2-acetyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.9998 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.00708 183.0
[M+Na]+ 546.98902 187.7
[M-H]- 522.99252 181.9
[M+NH4]+ 542.03362 183.5
[M+K]+ 562.96296 179.4
[M+H-H2O]+ 506.99706 169.9
[M+HCOO]- 568.99800 186.7
[M+CH3COO]- 583.01365 229.6
[M+Na-2H]- 544.97447 187.2
[M]+ 523.99925 172.8
[M]- 524.00035 172.8
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.