CID 25051

Ancitabine

Structural Information

Molecular Formula
C9H11N3O4
SMILES
C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N
InChI
InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1
InChIKey
BBDAGFIXKZCXAH-CCXZUQQUSA-N
Compound name
(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

139
References

45448
Patents

225.07495 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08223 144.5
[M+Na]+ 248.06417 154.4
[M-H]- 224.06767 147.0
[M+NH4]+ 243.10877 161.9
[M+K]+ 264.03811 153.1
[M+H-H2O]+ 208.07221 139.4
[M+HCOO]- 270.07315 161.8
[M+CH3COO]- 284.08880 157.2
[M+Na-2H]- 246.04962 149.7
[M]+ 225.07440 145.4
[M]- 225.07550 145.4
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