CID 499021

Nsc648540

Structural Information

Molecular Formula
C48H89N5O12P2S
SMILES
CCCCCCCCCCCCCCCCCCSCC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1C(C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C48H89N5O12P2S/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-68-40-48(4,64-45(54)34-32-30-28-26-24-22-18-16-14-12-10-8-6-2)39-62-67(59,60)65-66(57,58)61-38-43-42(51-52-49)36-44(63-43)53-37-41(3)46(55)50-47(53)56/h37,42-44H,5-36,38-40H2,1-4H3,(H,57,58)(H,59,60)(H,50,55,56)/t42?,43-,44-,48?/m1/s1
InChIKey
ZSMPOGGHLXLSMY-XZHIUEBCSA-N
Compound name
[1-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-methyl-3-octadecylsulfanylpropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1021.5704 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.5777 331.6
[M+Na]+ 1044.5596 336.1
[M-H]- 1020.5631 331.5
[M+NH4]+ 1039.6042 341.9
[M+K]+ 1060.5336 336.3
[M+H-H2O]+ 1004.5677 306.2
[M+HCOO]- 1066.5686 347.1
[M+CH3COO]- 1080.5843 327.4
[M+Na-2H]- 1042.5451 303.8
[M]+ 1021.5699 329.9
[M]- 1021.5709 329.9
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.