CID 5273539

Brvarafutp

Structural Information

Molecular Formula
C11H16BrN2O15P3
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)/C=C/Br
InChI
InChI=1S/C11H16BrN2O15P3/c12-2-1-5-3-14(11(18)13-9(5)17)10-8(16)7(15)6(27-10)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-3,6-8,10,15-16H,4H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKey
JNMYFIFJJZAASP-HQNLTJAPSA-N
Compound name
[[(2R,3S,4S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

587.8947 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.90198 204.7
[M+Na]+ 610.88392 208.5
[M-H]- 586.88742 202.4
[M+NH4]+ 605.92852 204.6
[M+K]+ 626.85786 202.5
[M+H-H2O]+ 570.89196 192.4
[M+HCOO]- 632.89290 207.3
[M+CH3COO]- 646.90855 232.5
[M+Na-2H]- 608.86937 206.7
[M]+ 587.89415 192.0
[M]- 587.89525 192.0
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

No patent data available for this compound.