CID 486542

Aids108826; (acyl-coa); [m+h]+;

Structural Information

Molecular Formula
C34H58N7O17P3S
SMILES
CCCCCCCCCC(=C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C34H58N7O17P3S/c1-5-6-7-8-9-10-11-12-22(2)17-25(43)62-16-15-36-24(42)13-14-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-21,23,27-29,33,44-45H,2,5-19H2,1,3-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29?,33-/m1/s1
InChIKey
RCLFDFMKMOJNRC-XILBVEEWSA-N
Compound name
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylidenedodecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

961.2823 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.28958 282.3
[M+Na]+ 984.27152 286.7
[M-H]- 960.27502 282.2
[M+NH4]+ 979.31612 283.1
[M+K]+ 1000.2455 279.4
[M+H-H2O]+ 944.27956 265.2
[M+HCOO]- 1006.2805 283.8
[M+CH3COO]- 1020.2962 286.4
[M+Na-2H]- 982.25697 286.7
[M]+ 961.28175 286.2
[M]- 961.28285 286.2
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.