CID 117927477

3-methylpentanoyl-coa

Structural Information

Molecular Formula
C27H46N7O17P3S
SMILES
CCC(C)CC(=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
InChI
InChI=1S/C27H46N7O17P3S/c1-5-15(2)10-18(36)55-9-8-29-17(35)6-7-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t15?,16-,20-,21-,22+,26-/m1/s1
InChIKey
MJSAQAWCQFOQKK-SNIDVWGTSA-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] 3-methylpentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

865.18835 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.19563 261.7
[M+Na]+ 888.17757 269.7
[M+NH4]+ 883.22217 266.0
[M+K]+ 904.15151 264.2
[M-H]- 864.18107 260.2
[M+Na-2H]- 886.16302 266.6
[M]+ 865.18780 264.4
[M]- 865.18890 264.4
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