CID 481515

1-(4-c-ethynyl-beta-d-arabino-pentofuranosyl) cytosine

Structural Information

Molecular Formula
C12H15N3O5
SMILES
CC1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@](O2)(CO)C#C)O)O
InChI
InChI=1S/C12H15N3O5/c1-3-12(5-16)8(18)7(17)10(20-12)15-4-6(2)9(13)14-11(15)19/h1,4,7-8,10,16-18H,5H2,2H3,(H2,13,14,19)/t7-,8-,10+,12+/m0/s1
InChIKey
CGSGIKNBHLCFRM-ZOWUKKRWSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.10117 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10845 159.9
[M+Na]+ 304.09039 171.1
[M-H]- 280.09389 159.4
[M+NH4]+ 299.13499 171.7
[M+K]+ 320.06433 167.1
[M+H-H2O]+ 264.09843 147.4
[M+HCOO]- 326.09937 170.9
[M+CH3COO]- 340.11502 201.8
[M+Na-2H]- 302.07584 159.9
[M]+ 281.10062 153.6
[M]- 281.10172 153.6
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

No patent data available for this compound.