CID 126456532

5-hydroxy-(6e,8z,11z,14z)-eicosatetraenoyl-coa

Structural Information

Molecular Formula
C41H66N7O18P3S
SMILES
CCCCC/C=C\C/C=C\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]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29(49)19-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-16,18,27-30,34-36,40,49,52-53H,4-7,10,13,17,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-,18-16+/t29?,30-,34-,35-,36+,40-/m1/s1
InChIKey
VDAITPNJZVEIAO-KUFUXVTLSA-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] (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1069.3398 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.3471 301.1
[M+Na]+ 1092.3290 309.2
[M+NH4]+ 1087.3736 305.8
[M+K]+ 1108.3030 301.7
[M-H]- 1068.3325 300.7
[M+Na-2H]- 1090.3145 306.6
[M]+ 1069.3393 304.6
[M]- 1069.3403 304.6
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.