CID 131769905

3(s)-hydroxy-tetracosa-12,15,18,21-all-cis-tetraenoyl-coa

Structural Information

Molecular Formula
C45H74N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC[C@@H](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)O
InChI
InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-34,38-40,44,53,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-/t33-,34-,38+,39+,40-,44-/m0/s1
InChIKey
VYZWWTGHKBYTPF-KHFKNKFYSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-12,15,18,21-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1125.4023 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.4096 314.3
[M+Na]+ 1148.3915 322.4
[M+NH4]+ 1143.4361 318.9
[M+K]+ 1164.3655 314.2
[M-H]- 1124.3950 314.0
[M+Na-2H]- 1146.3770 319.5
[M]+ 1125.4018 318.0
[M]- 1125.4028 318.0
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.