CID 189739

Ara-putp

Structural Information

Molecular Formula
C12H21N2O15P3
SMILES
CCCC1=CN(C(=O)NC1=O)[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/C12H21N2O15P3/c1-2-3-6-4-14(12(18)13-10(6)17)11-9(16)8(15)7(27-11)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,7-9,11,15-16H,2-3,5H2,1H3,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t7-,8-,9+,11-/m1/s1
InChIKey
HYFYJOKOKOXGIZ-SDNRWEOFSA-N
Compound name
[[(2R,3S,4S,5R)-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

526.0155 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.02278 196.3
[M+Na]+ 549.00472 199.7
[M+NH4]+ 544.04932 196.4
[M+K]+ 564.97866 199.8
[M-H]- 525.00822 189.5
[M+Na-2H]- 546.99017 198.8
[M]+ 526.01495 194.0
[M]- 526.01605 194.0
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

patents stripe