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 272.1
[M+Na]+ 942.22457 276.5
[M-H]- 918.22807 272.0
[M+NH4]+ 937.26917 273.0
[M+K]+ 958.19851 269.6
[M+H-H2O]+ 902.23261 255.4
[M+HCOO]- 964.23355 273.9
[M+CH3COO]- 978.24920 276.8
[M+Na-2H]- 940.21002 276.3
[M]+ 919.23480 276.0
[M]- 919.23590 276.0
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

patents stripe