CID 86583475

3-methylpalmitoyl-coa

Structural Information

Molecular Formula
C38H68N7O17P3S
SMILES
CCCCCCCCCCCCCC(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/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(2)21-29(47)66-20-19-40-28(46)17-18-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t26?,27-,31-,32-,33+,37-/m1/s1
InChIKey
ZLODFYCZPXYUFC-JKWRZQDASA-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-methylhexadecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1019.36053 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.367806 297.3
[M+Na]+ 1042.349748 301.9
[M-H]- 1018.353254 297.1
[M+NH4]+ 1037.394353 298.0
[M+K]+ 1058.323688 293.9
[M+H-H2O]+ 1002.357790 279.9
[M+HCOO]- 1064.358731 298.4
[M+CH3COO]- 1078.374381 300.7
[M+Na-2H]- 1040.335196 302.1
[M]+ 1019.35998142 301.1
[M]- 1019.36107858 301.1
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.