CID 468366

Ammonium bis(3'-deoxy-2',3'-didehydrothymidin-5'-o-yl) monophosphate

Structural Information

Molecular Formula
C20H23N4O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C=C[C@@H](O2)COP(=O)(O)OC[C@@H]3C=CC(O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C20H23N4O10P/c1-11-7-23(19(27)21-17(11)25)15-5-3-13(33-15)9-31-35(29,30)32-10-14-4-6-16(34-14)24-8-12(2)18(26)22-20(24)28/h3-8,13-16H,9-10H2,1-2H3,(H,29,30)(H,21,25,27)(H,22,26,28)/t13-,14+,15+,16?/m1/s1
InChIKey
AFTUVCJBTTYRAU-WTPYQEHOSA-N
Compound name
[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.11517 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.12245 209.9
[M+Na]+ 533.10439 216.4
[M-H]- 509.10789 216.2
[M+NH4]+ 528.14899 209.3
[M+K]+ 549.07833 216.0
[M+H-H2O]+ 493.11243 198.4
[M+HCOO]- 555.11337 226.6
[M+CH3COO]- 569.12902 234.8
[M+Na-2H]- 531.08984 205.0
[M]+ 510.11462 214.9
[M]- 510.11572 214.9
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.