CID 3007974

Chembl418640

Structural Information

Molecular Formula
C10H13IN4O4
SMILES
C1=C(C2=C(N=CN=C2N1COC(CO)CO)NO)I
InChI
InChI=1S/C10H13IN4O4/c11-7-1-15(5-19-6(2-16)3-17)10-8(7)9(14-18)12-4-13-10/h1,4,6,16-18H,2-3,5H2,(H,12,13,14)
InChIKey
YWVXVZIHFIURBJ-UHFFFAOYSA-N
Compound name
2-[[4-(hydroxyamino)-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

379.99814 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.00542 167.3
[M+Na]+ 402.98736 168.8
[M-H]- 378.99086 158.3
[M+NH4]+ 398.03196 175.7
[M+K]+ 418.96130 171.3
[M+H-H2O]+ 362.99540 156.0
[M+HCOO]- 424.99634 180.7
[M+CH3COO]- 439.01199 200.9
[M+Na-2H]- 400.97281 160.2
[M]+ 379.99759 167.3
[M]- 379.99869 167.3
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