CID 72828

Cyclopentenylcytosine

Structural Information

Molecular Formula
C10H13N3O4
SMILES
C1=CN(C(=O)N=C1N)[C@@H]2C=C([C@H]([C@H]2O)O)CO
InChI
InChI=1S/C10H13N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-3,6,8-9,14-16H,4H2,(H2,11,12,17)/t6-,8-,9+/m1/s1
InChIKey
DUJGMZAICVPCBJ-VDAHYXPESA-N
Compound name
4-amino-1-[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

71
References

1358
Patents

239.0906 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.09788 150.5
[M+Na]+ 262.07982 159.9
[M-H]- 238.08332 151.6
[M+NH4]+ 257.12442 165.2
[M+K]+ 278.05376 155.8
[M+H-H2O]+ 222.08786 143.5
[M+HCOO]- 284.08880 169.7
[M+CH3COO]- 298.10445 186.8
[M+Na-2H]- 260.06527 151.7
[M]+ 239.09005 148.3
[M]- 239.09115 148.3
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