CID 440606

3-ketodecanoyl-coa

Structural Information

Molecular Formula
C31H52N7O18P3S
SMILES
CCCCCCCC(=O)CC(=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/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1
InChIKey
AZCVXMAPLHSIKY-BOJFXZHGSA-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] 3-oxodecanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

19
Patents

935.2302 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.23748 274.2
[M+Na]+ 958.21942 278.2
[M-H]- 934.22292 274.1
[M+NH4]+ 953.26402 275.0
[M+K]+ 974.19336 271.4
[M+H-H2O]+ 918.22746 257.6
[M+HCOO]- 980.22840 275.8
[M+CH3COO]- 994.24405 278.6
[M+Na-2H]- 956.20487 278.4
[M]+ 935.22965 277.0
[M]- 935.23075 277.0
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

patents stripe