CID 131708349

2-hydroxy-3-methylnonanoyl-coa

Structural Information

Molecular Formula
C31H54N7O18P3S
SMILES
CCCCCCC(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/C31H54N7O18P3S/c1-5-6-7-8-9-18(2)22(40)30(44)60-13-12-33-20(39)10-11-34-28(43)25(42)31(3,4)15-53-59(50,51)56-58(48,49)52-14-19-24(55-57(45,46)47)23(41)29(54-19)38-17-37-21-26(32)35-16-36-27(21)38/h16-19,22-25,29,40-42H,5-15H2,1-4H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19-,22?,23-,24-,25+,29-/m1/s1
InChIKey
VKJHFPCCYROAEH-KMIJOLQASA-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-hydroxy-3-methylnonanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

937.2459 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.25318 275.9
[M+Na]+ 960.23512 284.2
[M+NH4]+ 955.27972 280.6
[M+K]+ 976.20906 278.1
[M-H]- 936.23862 275.1
[M+Na-2H]- 958.22057 281.6
[M]+ 937.24535 279.2
[M]- 937.24645 279.2
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.