CID 162393688

(2e,7z,10z)-hexadecatrienoyl-coa

Structural Information

Molecular Formula
C37H60N7O17P3S
SMILES
CCCCC/C=C\C/C=C\CCC/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/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h8-9,11-12,16-17,24-26,30-32,36,47-48H,4-7,10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b9-8-,12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1
InChIKey
WJHWJZSGWIEAAU-YLEUZIDYSA-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] (2E,7Z,10Z)-hexadeca-2,7,10-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.2979 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.3052 289.6
[M+Na]+ 1022.2871 294.0
[M-H]- 998.29062 288.9
[M+NH4]+ 1017.3317 290.1
[M+K]+ 1038.2611 286.4
[M+H-H2O]+ 982.29516 272.4
[M+HCOO]- 1044.2961 290.6
[M+CH3COO]- 1058.3118 293.1
[M+Na-2H]- 1020.2726 292.9
[M]+ 999.29735 291.3
[M]- 999.29845 291.3
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.