CID 11966201

Trans-2-heptadecenoyl-coa

Structural Information

Molecular Formula
C38H66N7O17P3S
SMILES
CCCCCCCCCCCCCC/C=C/C(=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/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b18-17+/t27-,31-,32-,33+,37-/m1/s1
InChIKey
YDHQUKOTPYJJSE-WSFAOELFSA-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] (E)-heptadec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.34485 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.352126 297.3
[M+Na]+ 1040.334068 301.9
[M-H]- 1016.337574 296.4
[M+NH4]+ 1035.378673 297.8
[M+K]+ 1056.308008 294.1
[M+H-H2O]+ 1000.342110 280.1
[M+HCOO]- 1062.343051 298.2
[M+CH3COO]- 1076.358701 300.5
[M+Na-2H]- 1038.319516 300.8
[M]+ 1017.34430142 299.1
[M]- 1017.34539858 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

literature stripe

Patent stripe

No patent data available for this compound.