CID 74982293

3,7-dimethyl-5-oxo-octyl-coa

Structural Information

Molecular Formula
C31H52N7O18P3S
SMILES
C[C@@H](CC(=O)CC(C)C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C31H52N7O18P3S/c1-17(2)10-19(39)11-18(3)12-22(41)60-9-8-33-21(40)6-7-34-29(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/h15-18,20,24-26,30,42-43H,6-14H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18-,20?,24?,25?,26?,30?/m0/s1
InChIKey
JGJPPQAWQPVLII-RKLXLMICSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3,7-dimethyl-5-oxooctanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

935.2302 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.23748 270.1
[M+Na]+ 958.21942 273.8
[M-H]- 934.22292 271.6
[M+NH4]+ 953.26402 271.3
[M+K]+ 974.19336 266.7
[M+H-H2O]+ 918.22746 253.1
[M+HCOO]- 980.22840 272.2
[M+CH3COO]- 994.24405 275.1
[M+Na-2H]- 956.20487 276.9
[M]+ 935.22965 276.7
[M]- 935.23075 276.7
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

No patent data available for this compound.