CID 443526

2,6-dimethyl-5-methylene-3-oxo-heptanoyl-coa

Structural Information

Molecular Formula
C31H50N7O18P3S
SMILES
CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(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/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18,20,23-25,29,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,20-,23-,24-,25?,29-/m1/s1
InChIKey
ZDNHBFFDLIHLER-RUGIFTTKSA-N
Compound name
S-[2-[3-[[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] 2,6-dimethyl-5-methylidene-3-oxoheptanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

933.2146 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.22188 271.8
[M+Na]+ 956.20382 280.6
[M+NH4]+ 951.24842 277.2
[M+K]+ 972.17776 274.8
[M-H]- 932.20732 271.7
[M+Na-2H]- 954.18927 279.9
[M]+ 933.21405 275.7
[M]- 933.21515 275.7
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

patents stripe