CID 6438406

5-propenyl-dutp

Structural Information

Molecular Formula
C12H19N2O14P3
SMILES
C/C=C/C1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C12H19N2O14P3/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(26-10)6-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/b3-2+/t8?,9-,10-/m1/s1
InChIKey
CAXWPNQGBOGSQH-KDSGSHRDSA-N
Compound name
[[(2R,5R)-5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

508.0049 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.01218 193.1
[M+Na]+ 530.99412 196.4
[M+NH4]+ 526.03872 193.4
[M+K]+ 546.96806 196.3
[M-H]- 506.99762 186.2
[M+Na-2H]- 528.97957 195.4
[M]+ 508.00435 190.7
[M]- 508.00545 190.7
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

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