CID 514803

1-(2-deoxy-2-fluoro-beta-d-arabinofuranosyl)-5-vinylcytosine

Structural Information

Molecular Formula
C11H14FN3O4
SMILES
C=CC1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F
InChI
InChI=1S/C11H14FN3O4/c1-2-5-3-15(11(18)14-9(5)13)10-7(12)8(17)6(4-16)19-10/h2-3,6-8,10,16-17H,1,4H2,(H2,13,14,18)/t6-,7+,8-,10-/m1/s1
InChIKey
JGMINUKHOITSQF-IBCQBUCCSA-N
Compound name
4-amino-5-ethenyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

271.09683 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10411 159.3
[M+Na]+ 294.08605 169.0
[M-H]- 270.08955 160.8
[M+NH4]+ 289.13065 172.2
[M+K]+ 310.05999 165.4
[M+H-H2O]+ 254.09409 151.2
[M+HCOO]- 316.09503 176.3
[M+CH3COO]- 330.11068 195.9
[M+Na-2H]- 292.07150 158.7
[M]+ 271.09628 157.1
[M]- 271.09738 157.1
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