CID 6478373

2-amino-bvdutp

Structural Information

Molecular Formula
C11H17BrN3O13P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)N=C2N)/C=C/Br)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C11H17BrN3O13P3/c12-2-1-6-4-15(11(13)14-10(6)17)9-3-7(16)8(26-9)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,7-9,16H,3,5H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKey
CCWSOMZJPHHCJP-PIXDULNESA-N
Compound name
[[(2R,3S,5R)-5-[2-amino-5-[(E)-2-bromoethenyl]-4-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.9158 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.92308 206.6
[M+Na]+ 593.90502 210.7
[M-H]- 569.90852 203.9
[M+NH4]+ 588.94962 206.6
[M+K]+ 609.87896 205.3
[M+H-H2O]+ 553.91306 193.6
[M+HCOO]- 615.91400 209.3
[M+CH3COO]- 629.92965 235.0
[M+Na-2H]- 591.89047 209.9
[M]+ 570.91525 196.7
[M]- 570.91635 196.7
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.