CID 9543313

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

Structural Information

Molecular Formula
C31H52N7O18P3S
SMILES
CC(C)C(=C)CC(C(C)C(=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)O
InChI
InChI=1S/C31H52N7O18P3S/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/h14-16,18-20,23-25,29,39,41-42H,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?,19?,20-,23-,24-,25+,29-/m1/s1
InChIKey
LQMGDAUBYDSVAK-VEQIRKQXSA-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] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

935.2302 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.23748 269.1
[M+Na]+ 958.21942 272.4
[M-H]- 934.22292 271.3
[M+NH4]+ 953.26402 270.5
[M+K]+ 974.19336 265.8
[M+H-H2O]+ 918.22746 251.9
[M+HCOO]- 980.22840 271.3
[M+CH3COO]- 994.24405 274.2
[M+Na-2H]- 956.20487 277.3
[M]+ 935.22965 277.2
[M]- 935.23075 277.2
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.