CID 162393680

2e,5z,8z-tetradecatrienoyl-coa

Structural Information

Molecular Formula
C35H56N7O17P3S
SMILES
CCCCC/C=C\C/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/C35H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h8-9,11-12,14-15,22-24,28-30,34,45-46H,4-7,10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b9-8-,12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1
InChIKey
JSDPYDDAJCNOIE-VFRDANQJSA-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,5Z,8Z)-tetradeca-2,5,8-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

971.2666 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.27388 283.0
[M+Na]+ 994.25582 287.4
[M-H]- 970.25932 282.3
[M+NH4]+ 989.30042 283.6
[M+K]+ 1010.2298 280.1
[M+H-H2O]+ 954.26386 266.0
[M+HCOO]- 1016.2648 284.2
[M+CH3COO]- 1030.2805 286.9
[M+Na-2H]- 992.24127 286.1
[M]+ 971.26605 284.8
[M]- 971.26715 284.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.