CID 3005553

5-(2-bromo-2-iodo-1-methoxyethyl)-2'-deoxyuridine

Structural Information

Molecular Formula
C12H16BrIN2O6
SMILES
COC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)C(Br)I
InChI
InChI=1S/C12H16BrIN2O6/c1-21-9(10(13)14)5-3-16(12(20)15-11(5)19)8-2-6(18)7(4-17)22-8/h3,6-10,17-18H,2,4H2,1H3,(H,15,19,20)/t6-,7+,8+,9?,10?/m0/s1
InChIKey
WFJNNDBDKXAWQP-YMPCNCKUSA-N
Compound name
5-(2-bromo-2-iodo-1-methoxyethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.92365 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.93093 185.3
[M+Na]+ 512.91287 188.2
[M-H]- 488.91637 182.6
[M+NH4]+ 507.95747 192.5
[M+K]+ 528.88681 184.0
[M+H-H2O]+ 472.92091 180.1
[M+HCOO]- 534.92185 192.8
[M+CH3COO]- 548.93750 212.9
[M+Na-2H]- 510.89832 173.4
[M]+ 489.92310 200.4
[M]- 489.92420 200.4
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.