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 290.2
[M+Na]+ 1092.3290 296.2
[M-H]- 1068.3325 290.7
[M+NH4]+ 1087.3736 291.5
[M+K]+ 1108.3030 288.6
[M+H-H2O]+ 1052.3371 273.4
[M+HCOO]- 1114.3380 292.0
[M+CH3COO]- 1128.3537 294.4
[M+Na-2H]- 1090.3145 297.3
[M]+ 1069.3393 292.4
[M]- 1069.3403 292.4
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.