CID 124345

Pseudoisocytidine

Structural Information

Molecular Formula
C9H13N3O5
SMILES
C1=C(C(=O)NC(=N1)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H13N3O5/c10-9-11-1-3(8(16)12-9)7-6(15)5(14)4(2-13)17-7/h1,4-7,13-15H,2H2,(H3,10,11,12,16)/t4-,5-,6-,7+/m1/s1
InChIKey
MPDKOGQMQLSNOF-GBNDHIKLSA-N
Compound name
2-amino-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

2903
Patents

243.08553 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.092806 152.0
[M+Na]+ 266.074748 160.3
[M-H]- 242.078254 152.1
[M+NH4]+ 261.119353 164.3
[M+K]+ 282.048688 157.1
[M+H-H2O]+ 226.082790 145.0
[M+HCOO]- 288.083731 167.7
[M+CH3COO]- 302.099381 184.8
[M+Na-2H]- 264.060196 152.9
[M]+ 243.08498142 148.3
[M]- 243.08607858 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