CID 171119042

3-oxo-6z,9z-dodecatrienoyl-coa

Structural Information

Molecular Formula
C33H52N7O18P3S
SMILES
CC/C=C\C/C=C\CCC(=O)CC(=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/C33H52N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h5-6,8-9,19-20,22,26-28,32,44-45H,4,7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-,9-8-/t22-,26-,27-,28+,32-/m1/s1
InChIKey
DFTQFOYBHUUHMQ-GEKZHSOESA-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] (6Z,9Z)-3-oxododeca-6,9-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

959.2302 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.23748 276.4
[M+Na]+ 982.21942 280.1
[M-H]- 958.22292 276.4
[M+NH4]+ 977.26402 277.0
[M+K]+ 998.19336 273.1
[M+H-H2O]+ 942.22746 259.4
[M+HCOO]- 1004.2284 277.8
[M+CH3COO]- 1018.2441 280.6
[M+Na-2H]- 980.20487 280.7
[M]+ 959.22965 279.0
[M]- 959.23075 279.0
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.