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

8
Patents

933.2146 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.22188 268.1
[M+Na]+ 956.20382 271.7
[M-H]- 932.20732 269.7
[M+NH4]+ 951.24842 269.4
[M+K]+ 972.17776 264.7
[M+H-H2O]+ 916.21186 251.1
[M+HCOO]- 978.21280 270.3
[M+CH3COO]- 992.22845 273.2
[M+Na-2H]- 954.18927 275.0
[M]+ 933.21405 274.8
[M]- 933.21515 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.