CID 446726

1',5'-anhydro-2',3'-dideoxy-2'-(5-iodouracil-1-yl)-d-ababino-hexitol

Structural Information

Molecular Formula
C10H13IN2O5
SMILES
C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1
InChIKey
PJDQVZSBWDEYOF-APQOSEDMSA-N
Compound name
1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

53
Patents

367.9869 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.99418 165.8
[M+Na]+ 390.97612 167.0
[M-H]- 366.97962 160.1
[M+NH4]+ 386.02072 172.2
[M+K]+ 406.95006 170.0
[M+H-H2O]+ 350.98416 154.4
[M+HCOO]- 412.98510 175.3
[M+CH3COO]- 427.00075 195.9
[M+Na-2H]- 388.96157 156.4
[M]+ 367.98635 160.7
[M]- 367.98745 160.7
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