CID 131769886

3(s)-hydroxy-docosa-10,13,16,19-all-cis-tetraenoyl-coa

Structural Information

Molecular Formula
C43H70N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[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/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,29-32,36-38,42,51,54-55H,4,7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-/t31-,32-,36+,37+,38-,42-/m0/s1
InChIKey
DALQBBQTVPOKDP-NEROYMAKSA-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,10Z,13Z,16Z,19Z)-3-hydroxydocosa-10,13,16,19-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1097.3711 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1098.3784 307.3
[M+Na]+ 1120.3603 310.8
[M-H]- 1096.3638 307.4
[M+NH4]+ 1115.4049 307.6
[M+K]+ 1136.3343 303.0
[M+H-H2O]+ 1080.3684 289.3
[M+HCOO]- 1142.3693 307.7
[M+CH3COO]- 1156.3850 309.8
[M+Na-2H]- 1118.3458 312.4
[M]+ 1097.3706 309.2
[M]- 1097.3716 309.2
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.