CID 171118897

2e,6z,9z-dodecatrienoyl-coa

Structural Information

Molecular Formula
C33H52N7O17P3S
SMILES
CC/C=C\C/C=C\CC/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/C33H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h5-6,8-9,12-13,20-22,26-28,32,43-44H,4,7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b6-5-,9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1
InChIKey
XGHIPSZYSVQIHM-JHHAAFDISA-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,6Z,9Z)-dodeca-2,6,9-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

943.23535 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.24263 276.4
[M+Na]+ 966.22457 280.7
[M-H]- 942.22807 275.6
[M+NH4]+ 961.26917 277.0
[M+K]+ 982.19851 273.8
[M+H-H2O]+ 926.23261 259.5
[M+HCOO]- 988.23355 277.8
[M+CH3COO]- 1002.2492 280.6
[M+Na-2H]- 964.21002 279.4
[M]+ 943.23480 278.2
[M]- 943.23590 278.2
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.