CID 90657309

6z, 3-oxo-tridecenoyl-coa

Structural Information

Molecular Formula
C34H56N7O18P3S
SMILES
CCCCCC/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/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-21,23,27-29,33,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/b10-9-/t23-,27-,28-,29+,33-/m1/s1
InChIKey
FDXHXLPCLXEYSU-DXAZUOFZSA-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] (Z)-3-oxotridec-6-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

975.26154 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.26882 281.9
[M+Na]+ 998.25076 285.8
[M-H]- 974.25426 281.9
[M+NH4]+ 993.29536 282.5
[M+K]+ 1014.2247 278.6
[M+H-H2O]+ 958.25880 264.9
[M+HCOO]- 1020.2597 283.2
[M+CH3COO]- 1034.2754 285.9
[M+Na-2H]- 996.23621 286.3
[M]+ 975.26099 284.5
[M]- 975.26209 284.5
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.