CID 146026639

(6e)-8-methylnon-6-enoyl-coa

Structural Information

Molecular Formula
C31H52N7O17P3S
SMILES
CC(C)/C=C/CCCCC(=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/C31H52N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h7,9,17-20,24-26,30,41-42H,5-6,8,10-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-7+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
JGNCYWQFXLYWMO-RSERDAIDSA-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] (E)-8-methylnon-6-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

919.23535 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.24263 272.8
[M+Na]+ 942.22457 280.8
[M+NH4]+ 937.26917 277.1
[M+K]+ 958.19851 274.7
[M-H]- 918.22807 271.5
[M+Na-2H]- 940.21002 277.7
[M]+ 919.23480 275.6
[M]- 919.23590 275.6
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

patents stripe