CID 496117

Nsc680083

Structural Information

Molecular Formula
C20H24FN6O7P
SMILES
C1CCN(CC1)P(=O)(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)F)O)ON4C5=CC=CC=C5N=N4
InChI
InChI=1S/C20H24FN6O7P/c21-13-11-26(20(30)22-19(13)29)18-10-16(28)17(33-18)12-32-35(31,25-8-4-1-5-9-25)34-27-15-7-3-2-6-14(15)23-24-27/h2-3,6-7,11,16-18,28H,1,4-5,8-10,12H2,(H,22,29,30)/t16-,17+,18+,35?/m0/s1
InChIKey
KTMAZCNOWNKVNL-IYKQBRMZSA-N
Compound name
1-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy(piperidin-1-yl)phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.14282 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.15010 210.4
[M+Na]+ 533.13204 215.1
[M-H]- 509.13554 213.0
[M+NH4]+ 528.17664 209.4
[M+K]+ 549.10598 212.2
[M+H-H2O]+ 493.14008 195.7
[M+HCOO]- 555.14102 221.6
[M+CH3COO]- 569.15667 234.3
[M+Na-2H]- 531.11749 205.1
[M]+ 510.14227 208.8
[M]- 510.14337 208.8
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.