CID 467365

Chembl3558678

Structural Information

Molecular Formula
C47H87N5O12P2S
SMILES
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C47H87N5O12P2S/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-34-67-39-41(62-45(53)33-31-29-27-25-23-21-17-15-13-11-9-7-5-2)37-60-65(56,57)64-66(58,59)61-38-43-42(50-51-48)35-44(63-43)52-36-40(3)46(54)49-47(52)55/h36,41-44H,4-35,37-39H2,1-3H3,(H,56,57)(H,58,59)(H,49,54,55)/t41?,42-,43+,44+/m0/s1
InChIKey
NOQZSTKRSAEELQ-YXQGEUPXSA-N
Compound name
[1-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecylsulfanylpropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1007.55475 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.5620 334.5
[M+Na]+ 1030.5440 339.9
[M-H]- 1006.5475 333.7
[M+NH4]+ 1025.5886 344.9
[M+K]+ 1046.5179 338.7
[M+H-H2O]+ 990.55201 311.3
[M+HCOO]- 1052.5530 347.2
[M+CH3COO]- 1066.5686 325.3
[M+Na-2H]- 1028.5294 306.7
[M]+ 1007.5542 331.0
[M]- 1007.5553 331.0
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.