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

2
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

patents stripe