CID 90657529

10z-heptadecenoyl-coa

Structural Information

Molecular Formula
C38H66N7O17P3S
SMILES
CCCCCC/C=C\CCCCCCCCC(=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/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b10-9-/t27-,31-,32-,33+,37-/m1/s1
InChIKey
KFMWWNZRDBMYES-YGUIASHKSA-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] (Z)-heptadec-10-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1017.34485 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.3521 297.3
[M+Na]+ 1040.3341 301.9
[M-H]- 1016.3376 296.4
[M+NH4]+ 1035.3787 297.8
[M+K]+ 1056.3080 294.1
[M+H-H2O]+ 1000.3421 280.1
[M+HCOO]- 1062.3431 298.2
[M+CH3COO]- 1076.3587 300.5
[M+Na-2H]- 1038.3195 300.8
[M]+ 1017.3443 299.1
[M]- 1017.3454 299.1
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

No patent data available for this compound.