CID 97297

5-iodotubercidin

Structural Information

Molecular Formula
C11H13IN4O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I
InChI
InChI=1S/C11H13IN4O4/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
WHSIXKUPQCKWBY-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

166
References

1512
Patents

391.99814 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.00542 169.8
[M+Na]+ 414.98736 173.1
[M-H]- 390.99086 165.1
[M+NH4]+ 410.03196 178.5
[M+K]+ 430.96130 175.5
[M+H-H2O]+ 374.99540 159.6
[M+HCOO]- 436.99634 181.8
[M+CH3COO]- 451.01199 176.5
[M+Na-2H]- 412.97281 159.0
[M]+ 391.99759 167.6
[M]- 391.99869 167.6
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