CID 171118896

2e,6z,9z,12z,15z-octadecapentaenoyl-coa

Structural Information

Molecular Formula
C39H60N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=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/C39H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,18-19,26-28,32-34,38,49-50H,4,7,10,13,16-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-,15-14-,19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKey
PDRIJPFVKOBYQM-XBBOOBLISA-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] (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1023.2979 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.3052 291.8
[M+Na]+ 1046.2871 295.9
[M-H]- 1022.2906 291.2
[M+NH4]+ 1041.3317 292.2
[M+K]+ 1062.2611 288.1
[M+H-H2O]+ 1006.2952 274.2
[M+HCOO]- 1068.2961 292.6
[M+CH3COO]- 1082.3118 295.1
[M+Na-2H]- 1044.2726 295.1
[M]+ 1023.2974 293.3
[M]- 1023.2984 293.3
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.