CID 171119046

3-oxo-arachidonoyl-coa

Structural Information

Molecular Formula
C41H64N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(=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/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,17-18,27-28,30,34-36,40,52-53H,4-7,10,13,16,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
InChIKey
VKOGFTDFMNLTRP-YQVDHACTSA-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] (5Z,8Z,11Z,14Z)-3-oxoicosa-5,8,11,14-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1067.3241 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.3314 298.1
[M+Na]+ 1090.3133 301.7
[M-H]- 1066.3168 298.3
[M+NH4]+ 1085.3579 298.5
[M+K]+ 1106.2873 293.6
[M+H-H2O]+ 1050.3214 280.3
[M+HCOO]- 1112.3223 298.8
[M+CH3COO]- 1126.3380 301.1
[M+Na-2H]- 1088.2988 303.0
[M]+ 1067.3236 300.4
[M]- 1067.3246 300.4
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.