CID 72193804

(3r,9z,12z,15z,18z)-3-hydroxytetracosatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C45H74N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC[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/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1
InChIKey
DMYSJGJJPTXMAW-JJKILJMSSA-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] (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-9,12,15,18-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
2
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 313.8
[M+Na]+ 1148.3915 317.3
[M-H]- 1124.3950 313.8
[M+NH4]+ 1143.4361 314.0
[M+K]+ 1164.3655 309.2
[M+H-H2O]+ 1108.3996 295.5
[M+HCOO]- 1170.4005 314.0
[M+CH3COO]- 1184.4162 315.9
[M+Na-2H]- 1146.3770 319.0
[M]+ 1125.4018 315.6
[M]- 1125.4028 315.6
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.