CID 97453

5-chlorotubercidin

Structural Information

Molecular Formula
C11H13ClN4O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)Cl
InChI
InChI=1S/C11H13ClN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKey
WUHZZVWKGCJQHU-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

4
Patents

300.06253 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.06981 164.5
[M+Na]+ 323.05175 175.8
[M-H]- 299.05525 166.5
[M+NH4]+ 318.09635 178.0
[M+K]+ 339.02569 171.2
[M+H-H2O]+ 283.05979 158.2
[M+HCOO]- 345.06073 176.8
[M+CH3COO]- 359.07638 175.5
[M+Na-2H]- 321.03720 164.8
[M]+ 300.06198 166.7
[M]- 300.06308 166.7
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