CID 171119043

3-oxo-7z,10z,13z-hexadecatetraenoyl-coa

Structural Information

Molecular Formula
C37H58N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\CCCC(=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/C37H58N7O18P3S/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/h5-6,8-9,11-12,23-24,26,30-32,36,48-49H,4,7,10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b6-5-,9-8-,12-11-/t26-,30-,31-,32+,36-/m1/s1
InChIKey
RLPAJGCEMPTACA-KBFHBFIISA-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] (7Z,10Z,13Z)-3-oxohexadeca-7,10,13-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1013.27716 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.2844 287.3
[M+Na]+ 1036.2664 291.0
[M-H]- 1012.2699 287.4
[M+NH4]+ 1031.3110 287.8
[M+K]+ 1052.2403 283.4
[M+H-H2O]+ 996.27442 269.9
[M+HCOO]- 1058.2754 288.4
[M+CH3COO]- 1072.2910 290.9
[M+Na-2H]- 1034.2518 291.9
[M]+ 1013.2766 289.7
[M]- 1013.2777 289.7
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.