CID 393718

Nsc696236

Structural Information

Molecular Formula
C44H49N6O19P
SMILES
CC(=O)OCC1C(C(C(C(O1)OCCCOP(=O)(OCCC#N)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C44H49N6O19P/c1-25(51)59-21-31-34(63-26(2)52)36(64-27(3)53)38(65-28(4)54)44(67-31)58-18-12-20-61-70(57,60-19-11-17-45)62-22-32-35(68-42(55)29-13-7-5-8-14-29)37(69-43(56)30-15-9-6-10-16-30)41(66-32)50-24-49-33-39(46)47-23-48-40(33)50/h5-10,13-16,23-24,31-32,34-38,41,44H,11-12,18-22H2,1-4H3,(H2,46,47,48)
InChIKey
UIADPMHNUQDCHC-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]phosphoryl]oxymethyl]oxolan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

996.279 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.28628 298.4
[M+Na]+ 1019.2682 299.5
[M-H]- 995.27172 293.1
[M+NH4]+ 1014.3128 297.6
[M+K]+ 1035.2422 291.0
[M+H-H2O]+ 979.27626 281.1
[M+HCOO]- 1041.2772 297.9
[M+CH3COO]- 1055.2929 300.0
[M+Na-2H]- 1017.2537 303.8
[M]+ 996.27845 311.4
[M]- 996.27955 311.4
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.