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]+ 866.195626 261.1
[M+Na]+ 888.177568 265.6
[M-H]- 864.181074 260.9
[M+NH4]+ 883.222173 262.1
[M+K]+ 904.151508 259.3
[M+H-H2O]+ 848.185610 244.8
[M+HCOO]- 910.186551 263.2
[M+CH3COO]- 924.202201 266.4
[M+Na-2H]- 886.163016 265.0
[M]+ 865.18780142 265.1
[M]- 865.18889858 265.1
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