CID 396898

Nsc704064

Structural Information

Molecular Formula
C50H81N11O15P2
SMILES
CCCCCCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)OCC3CCC(O3)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-]
InChI
InChI=1S/C50H81N11O15P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-53-43-26-29-60(49(64)55-43)46-31-39(41(75-46)35-71-77(66,67)70-33-37-23-24-44(73-37)59-28-25-42(51)54-48(59)63)76-78(68,69)72-34-40-38(57-58-52)30-45(74-40)61-32-36(2)47(62)56-50(61)65/h25-26,28-29,32,37-41,44-46H,3-24,27,30-31,33-35H2,1-2H3,(H,66,67)(H,68,69)(H2,51,54,63)(H,53,55,64)(H,56,62,65)
InChIKey
UUJVJAFLLCMNPS-UHFFFAOYSA-N
Compound name
[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(docosylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1137.539 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.5463 313.4
[M+Na]+ 1160.5282 317.8
[M-H]- 1136.5317 310.5
[M+NH4]+ 1155.5728 314.9
[M+K]+ 1176.5022 315.3
[M+H-H2O]+ 1120.5363 300.2
[M+HCOO]- 1182.5372 314.7
[M+CH3COO]- 1196.5529 316.4
[M+Na-2H]- 1158.5137 326.4
[M]+ 1137.5385 331.2
[M]- 1137.5395 331.2
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.