CID 171118892

2e,4z,7z,10z-hexadecatetraenoyl-coa

Structural Information

Molecular Formula
C37H58N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\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/C37H58N7O17P3S/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/h8-9,11-12,14-17,24-26,30-32,36,47-48H,4-7,10,13,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b9-8-,12-11-,15-14-,17-16+/t26-,30-,31-,32+,36-/m1/s1
InChIKey
DNBBSGAGPHVPCV-NDRFOXSTSA-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,4Z,7Z,10Z)-hexadeca-2,4,7,10-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

997.2823 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.28958 287.4
[M+Na]+ 1020.2715 291.6
[M-H]- 996.27502 286.7
[M+NH4]+ 1015.3161 287.9
[M+K]+ 1036.2455 284.1
[M+H-H2O]+ 980.27956 270.1
[M+HCOO]- 1042.2805 288.4
[M+CH3COO]- 1056.2962 291.0
[M+Na-2H]- 1018.2570 290.6
[M]+ 997.28175 289.1
[M]- 997.28285 289.1
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.