CID 4369238

Trans,trans-2,4-hexadienoyl-coa(4-)

Structural Information

Molecular Formula
C27H42N7O17P3S
SMILES
C/C=C/C=C/C(=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
InChI
InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1
InChIKey
OUDBPEVXTMAWSG-VUJIAKIYSA-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] (2E,4E)-hexa-2,4-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

861.1571 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.16438 258.2
[M+Na]+ 884.14632 266.0
[M+NH4]+ 879.19092 262.3
[M+K]+ 900.12026 260.6
[M-H]- 860.14982 256.5
[M+Na-2H]- 882.13177 262.8
[M]+ 861.15655 260.6
[M]- 861.15765 260.6
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

patents stripe