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
2
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]+ 972.273876 283.0
[M+Na]+ 994.255818 287.4
[M-H]- 970.259324 282.3
[M+NH4]+ 989.300423 283.6
[M+K]+ 1010.229758 280.1
[M+H-H2O]+ 954.263860 266.0
[M+HCOO]- 1016.264801 284.2
[M+CH3COO]- 1030.280451 286.9
[M+Na-2H]- 992.241266 286.1
[M]+ 971.26605142 284.8
[M]- 971.26714858 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.