CID 171118615

2e,6z,9z,12z-octadecatetraenoyl-coa

Structural Information

Molecular Formula
C39H62N7O17P3S
SMILES
CCCCC/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/C39H62N7O17P3S/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/h8-9,11-12,14-15,18-19,26-28,32-34,38,49-50H,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)/b9-8-,12-11-,15-14-,19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKey
ARCCYNRJAHXWRR-UTQMJIMISA-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)-octadeca-2,6,9,12-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1025.3136 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.3209 294.0
[M+Na]+ 1048.3028 298.2
[M-H]- 1024.3063 293.3
[M+NH4]+ 1043.3474 294.4
[M+K]+ 1064.2768 290.4
[M+H-H2O]+ 1008.3109 276.5
[M+HCOO]- 1070.3118 294.8
[M+CH3COO]- 1084.3275 297.2
[M+Na-2H]- 1046.2883 297.4
[M]+ 1025.3131 295.6
[M]- 1025.3141 295.6
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.