CID 9543225

(3r)-3-isopropenyl-6-oxoheptanoyl-coa

Structural Information

Molecular Formula
C31H50N7O18P3S
SMILES
CC(=C)[C@H](CCC(=O)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/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1
InChIKey
VMTHAXKUEKKCEY-PDQACDDGSA-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] (3R)-6-oxo-3-prop-1-en-2-ylheptanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

5
Patents

933.2146 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.221876 268.1
[M+Na]+ 956.203818 271.7
[M-H]- 932.207324 269.7
[M+NH4]+ 951.248423 269.4
[M+K]+ 972.177758 264.7
[M+H-H2O]+ 916.211860 251.1
[M+HCOO]- 978.212801 270.3
[M+CH3COO]- 992.228451 273.2
[M+Na-2H]- 954.189266 275.0
[M]+ 933.21405142 274.8
[M]- 933.21514858 274.8
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.