CID 90658341

Hexadeca-4,7,10,13-tetraene-1-oyl-coa

Structural Information

Molecular Formula
C37H58N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/h5-6,8-9,11-12,14-15,24-26,30-32,36,47-48H,4,7,10,13,16-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b6-5-,9-8-,12-11-,15-14-/t26-,30-,31-,32+,36-/m1/s1
InChIKey
JTUHLFLWSYGZLP-WADDQEABSA-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] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

997.2823 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.28958 287.0
[M+Na]+ 1020.2715 294.8
[M+NH4]+ 1015.3161 291.2
[M+K]+ 1036.2455 287.9
[M-H]- 996.27502 285.9
[M+Na-2H]- 1018.2570 291.6
[M]+ 997.28175 289.9
[M]- 997.28285 289.9
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.