CID 469716

Imidine-5'-triphosphate

Structural Information

Molecular Formula
C10H17N2O14P3
SMILES
CC(=O)C1=CN(C(=O)N1)[C@H]2CC([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H17N2O14P3/c1-5(13)6-3-12(10(15)11-6)9-2-7(14)8(24-9)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,7-9,14H,2,4H2,1H3,(H,11,15)(H,19,20)(H,21,22)(H2,16,17,18)/t7?,8-,9-/m1/s1
InChIKey
NDQPIFPZZWZZLF-CFCGPWAMSA-N
Compound name
[[(2R,5R)-5-(5-acetyl-2-oxo-1H-imidazol-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.98926 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.99654 183.5
[M+Na]+ 504.97848 187.8
[M-H]- 480.98198 182.1
[M+NH4]+ 500.02308 198.9
[M+K]+ 520.95242 185.4
[M+H-H2O]+ 464.98652 169.9
[M+HCOO]- 526.98746 219.1
[M+CH3COO]- 541.00311 220.6
[M+Na-2H]- 502.96393 182.2
[M]+ 481.98871 171.0
[M]- 481.98981 171.0
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.