CID 463393

5'-[ph(pennh)]d4tmp

Structural Information

Molecular Formula
C21H28N3O6P
SMILES
CCCCCNP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3
InChI
InChI=1S/C21H28N3O6P/c1-3-4-8-13-22-31(27,30-17-9-6-5-7-10-17)28-15-18-11-12-19(29-18)24-14-16(2)20(25)23-21(24)26/h5-7,9-12,14,18-19H,3-4,8,13,15H2,1-2H3,(H,22,27)(H,23,25,26)/t18-,19+,31?/m0/s1
InChIKey
DMLRGXVGCZIARY-IGRVNUPPSA-N
Compound name
5-methyl-1-[(2R,5S)-5-[[(pentylamino)-phenoxyphosphoryl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.17157 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.17885 205.8
[M+Na]+ 472.16079 210.4
[M-H]- 448.16429 211.0
[M+NH4]+ 467.20539 211.3
[M+K]+ 488.13473 207.8
[M+H-H2O]+ 432.16883 192.9
[M+HCOO]- 494.16977 229.0
[M+CH3COO]- 508.18542 230.1
[M+Na-2H]- 470.14624 204.6
[M]+ 449.17102 210.6
[M]- 449.17212 210.6
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.