CID 71627219

(10z,13z,16z,19z,22z,25z)-3-oxooctacosahexaenoyl-coa(4-)

Structural Information

Molecular Formula
C49H76N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1
InChIKey
ZGSDUFJFPPNTJJ-WWHNOTAJSA-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] (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosa-10,13,16,19,22,25-hexaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1175.4181 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1176.4254 319.4
[M+Na]+ 1198.4073 322.8
[M-H]- 1174.4108 319.8
[M+NH4]+ 1193.4519 319.6
[M+K]+ 1214.3813 313.6
[M+H-H2O]+ 1158.4154 300.8
[M+HCOO]- 1220.4163 319.4
[M+CH3COO]- 1234.4320 321.2
[M+Na-2H]- 1196.3928 324.9
[M]+ 1175.4176 321.4
[M]- 1175.4186 321.4
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.