CID 129626729

2-hydroxydecanoyl-coa

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

1
Patents

937.2459 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.253176 277.1
[M+Na]+ 960.235118 281.0
[M-H]- 936.238624 276.7
[M+NH4]+ 955.279723 277.7
[M+K]+ 976.209058 274.8
[M+H-H2O]+ 920.243160 260.3
[M+HCOO]- 982.244101 278.4
[M+CH3COO]- 996.259751 281.2
[M+Na-2H]- 958.220566 281.3
[M]+ 937.24535142 279.4
[M]- 937.24644858 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

No patent data available for this compound.