CID 76043714

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2,6,10-trimethylundec-2-enethioate

Structural Information

Molecular Formula
C35H60N7O17P3S
SMILES
CC(C)CCCC(C)CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C35H60N7O17P3S/c1-21(2)9-7-10-22(3)11-8-12-23(4)34(47)63-16-15-37-25(43)13-14-38-32(46)29(45)35(5,6)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(44)33(57-24)42-20-41-26-30(36)39-19-40-31(26)42/h12,19-22,24,27-29,33,44-45H,7-11,13-18H2,1-6H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)
InChIKey
IBMCVYHEOHFMLP-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2,6,10-trimethylundec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

975.2979 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.30518 284.4
[M+Na]+ 998.28712 292.9
[M+NH4]+ 993.33172 289.3
[M+K]+ 1014.2611 286.3
[M-H]- 974.29062 284.0
[M+Na-2H]- 996.27257 290.8
[M]+ 975.29735 288.0
[M]- 975.29845 288.0
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.