CID 165414145

[4-[[hydroxy-[hydroxy-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-[[4-(3-methylbutanoyloxy)phenyl]methoxy]phosphoryl]oxyphenyl] pentadecanoate

Structural Information

Molecular Formula
C43H61N2O17P3
SMILES
CCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)OP(=O)(OCC2=CC=C(C=C2)OC(=O)CC(C)C)OP(=O)(O)OP(=O)(O)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C43H61N2O17P3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-40(46)58-36-22-24-37(25-23-36)60-65(54,56-30-34-18-20-35(21-19-34)59-41(47)28-32(2)3)62-64(52,53)61-63(50,51)55-31-38-26-27-39(57-38)45-29-33(4)42(48)44-43(45)49/h18-27,29,32,38-39H,5-17,28,30-31H2,1-4H3,(H,50,51)(H,52,53)(H,44,48,49)/t38-,39+,65?/m0/s1
InChIKey
ZXRBPVSZIJVLSW-KSHUQNMYSA-N
Compound name
[4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[[4-(3-methylbutanoyloxy)phenyl]methoxy]phosphoryl]oxyphenyl] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

970.3183 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.32558 283.1
[M+Na]+ 993.30752 290.5
[M-H]- 969.31102 287.0
[M+NH4]+ 988.35212 285.5
[M+K]+ 1009.2815 275.2
[M+H-H2O]+ 953.31556 265.4
[M+HCOO]- 1015.3165 286.5
[M+CH3COO]- 1029.3322 314.2
[M+Na-2H]- 991.29297 290.6
[M]+ 970.31775 288.3
[M]- 970.31885 288.3
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.