CID 6439816

Ivarau

Structural Information

Molecular Formula
C11H13IN2O6
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C=C/I
InChI
InChI=1S/C11H13IN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKey
ANRZVKXALDTWES-HQNLTJAPSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

53
Patents

395.98184 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.98912 179.4
[M+Na]+ 418.97106 181.1
[M+NH4]+ 414.01566 178.0
[M+K]+ 434.94500 183.4
[M-H]- 394.97456 172.0
[M+Na-2H]- 416.95651 166.3
[M]+ 395.98129 175.8
[M]- 395.98239 175.8
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