CID 11966165

Cis,cis-dodeca-3,6-dienoyl-coa

Structural Information

Molecular Formula
C33H54N7O17P3S
SMILES
CCCCC/C=C\C/C=C\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/C33H54N7O17P3S/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/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1
InChIKey
KEPSPLQXVPROMK-ASJCJLDXSA-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] (3Z,6Z)-dodeca-3,6-dienethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

945.251 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.25828 278.7
[M+Na]+ 968.24022 283.1
[M-H]- 944.24372 277.8
[M+NH4]+ 963.28482 279.2
[M+K]+ 984.21416 276.1
[M+H-H2O]+ 928.24826 261.8
[M+HCOO]- 990.24920 280.0
[M+CH3COO]- 1004.2649 282.8
[M+Na-2H]- 966.22567 281.6
[M]+ 945.25045 280.5
[M]- 945.25155 280.5
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.