CID 9795336

4'-c-ethynylcytidine

Structural Information

Molecular Formula
C11H13N3O5
SMILES
C#C[C@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)CO
InChI
InChI=1S/C11H13N3O5/c1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h1,3-4,7-9,15-17H,5H2,(H2,12,13,18)/t7-,8+,9-,11-/m1/s1
InChIKey
JPVIDVLFVGWECR-PKIKSRDPSA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

772
Patents

267.0855 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09278 156.1
[M+Na]+ 290.07472 167.0
[M-H]- 266.07822 155.4
[M+NH4]+ 285.11932 168.2
[M+K]+ 306.04866 163.0
[M+H-H2O]+ 250.08276 143.4
[M+HCOO]- 312.08370 167.4
[M+CH3COO]- 326.09935 197.8
[M+Na-2H]- 288.06017 157.1
[M]+ 267.08495 149.1
[M]- 267.08605 149.1
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