CID 76043716

(2s,6r,10r)-trimethyl-hendecanoyl-coa

Structural Information

Molecular Formula
C35H62N7O17P3S
SMILES
CC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C35H62N7O17P3S/c1-21(2)9-7-10-22(3)11-8-12-23(4)34(47)63-16-15-37-25(43)13-14-38-32(46)29(45)35(5,6)18-56-62(53,54)59-61(51,52)55-17-24-28(58-60(48,49)50)27(44)33(57-24)42-20-41-26-30(36)39-19-40-31(26)42/h19-24,27-29,33,44-45H,7-18H2,1-6H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)
InChIKey
QCNISQOYPUIJJO-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2,6,10-trimethylundecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

977.3136 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.32088 286.6
[M+Na]+ 1000.3028 295.0
[M+NH4]+ 995.34742 291.4
[M+K]+ 1016.2768 288.3
[M-H]- 976.30632 286.1
[M+Na-2H]- 998.28827 292.6
[M]+ 977.31305 290.1
[M]- 977.31415 290.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.