CID 129626729

2-hydroxydecanoyl-coa(4-)

Structural Information

Molecular Formula
C31H54N7O18P3S
SMILES
CCCCCCCCC(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/C31H54N7O18P3S/c1-4-5-6-7-8-9-10-19(39)30(44)60-14-13-33-21(40)11-12-34-28(43)25(42)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-24(55-57(45,46)47)23(41)29(54-20)38-18-37-22-26(32)35-17-36-27(22)38/h17-20,23-25,29,39,41-42H,4-16H2,1-3H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19?,20-,23-,24-,25+,29-/m1/s1
InChIKey
PQDFXIRPSAHPRP-DCLPJPSESA-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] 2-hydroxydecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

937.2459 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.25318 277.1
[M+Na]+ 960.23512 281.0
[M-H]- 936.23862 276.7
[M+NH4]+ 955.27972 277.7
[M+K]+ 976.20906 274.8
[M+H-H2O]+ 920.24316 260.3
[M+HCOO]- 982.24410 278.4
[M+CH3COO]- 996.25975 281.2
[M+Na-2H]- 958.22057 281.3
[M]+ 937.24535 279.4
[M]- 937.24645 279.4
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