CID 131819686

Isononadecanoyl-coa

Structural Information

Molecular Formula
C40H72N7O17P3S
SMILES
CC(C)CCCCCCCCCCCCCCCC(=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/C40H72N7O17P3S/c1-28(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1
InChIKey
AXKMONXYDZCRKO-ZOUGCNRJSA-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] 17-methyloctadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1047.3918 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.3991 304.8
[M+Na]+ 1070.3810 312.7
[M+NH4]+ 1065.4256 309.0
[M+K]+ 1086.3550 305.0
[M-H]- 1046.3845 303.8
[M+Na-2H]- 1068.3665 308.7
[M]+ 1047.3913 307.9
[M]- 1047.3923 307.9
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.