CID 122706184

3-oxo-9z-hexadecenoyl-coa

Structural Information

Molecular Formula
C37H62N7O18P3S
SMILES
CCCCCC/C=C\CCCCCC(=O)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/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h9-10,23-24,26,30-32,36,48-49H,4-8,11-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b10-9-/t26-,30-,31-,32+,36-/m1/s1
InChIKey
JDNARGYWMLYADA-MDMKAECGSA-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)-3-oxohexadec-9-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.3085 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.3158 291.7
[M+Na]+ 1040.2977 295.6
[M-H]- 1016.3012 291.7
[M+NH4]+ 1035.3423 292.3
[M+K]+ 1056.2717 288.0
[M+H-H2O]+ 1000.3058 274.4
[M+HCOO]- 1062.3067 292.7
[M+CH3COO]- 1076.3224 295.1
[M+Na-2H]- 1038.2832 296.4
[M]+ 1017.3080 294.3
[M]- 1017.3090 294.3
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.