CID 124202405

11,12-epoxy-(5z,8z,14z)-eicosatrienoyl-coa

Structural Information

Molecular Formula
C41H66N7O18P3S
SMILES
CCCCC/C=C\CC1C(O1)C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-11-14-17-28-29(63-28)18-15-12-9-8-10-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8,10-12,14-15,26-30,34-36,40,51-52H,4-7,9,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b10-8-,14-11-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1
InChIKey
RYFQYGWUOLMBGD-ZJAXWMFPSA-N
Compound name
S-[2-[3-[[(2R)-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] (5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1069.3398 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.3471 305.7
[M+Na]+ 1092.3290 312.6
[M+NH4]+ 1087.3736 309.4
[M+K]+ 1108.3030 306.6
[M-H]- 1068.3325 304.6
[M+Na-2H]- 1090.3145 310.3
[M]+ 1069.3393 308.3
[M]- 1069.3403 308.3
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.