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

1
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 266.2
[M+Na]+ 956.20382 269.6
[M-H]- 932.20732 268.5
[M+NH4]+ 951.24842 267.6
[M+K]+ 972.17776 262.4
[M+H-H2O]+ 916.21186 249.0
[M+HCOO]- 978.21280 268.5
[M+CH3COO]- 992.22845 271.5
[M+Na-2H]- 954.18927 274.3
[M]+ 933.21405 274.7
[M]- 933.21515 274.7
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

No patent data available for this compound.