CID 512717

5,6-dichlorotubercidin

Structural Information

Molecular Formula
C11H12Cl2N4O4
SMILES
C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl)N
InChI
InChI=1S/C11H12Cl2N4O4/c12-5-4-9(14)15-2-16-10(4)17(8(5)13)11-7(20)6(19)3(1-18)21-11/h2-3,6-7,11,18-20H,1H2,(H2,14,15,16)/t3-,6-,7-,11-/m1/s1
InChIKey
AURHPCAMPHQFCR-BBBNYMBOSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-5,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.02356 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.03084 171.4
[M+Na]+ 357.01278 183.5
[M-H]- 333.01628 172.9
[M+NH4]+ 352.05738 184.1
[M+K]+ 372.98672 178.2
[M+H-H2O]+ 317.02082 165.6
[M+HCOO]- 379.02176 178.4
[M+CH3COO]- 393.03741 181.7
[M+Na-2H]- 354.99823 170.1
[M]+ 334.02301 174.8
[M]- 334.02411 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.