CID 25164091

Alpha-linolenoyl-coa

Structural Information

Molecular Formula
C39H64N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C39H64N7O17P3S/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/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(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-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
OMKFKBGZHNJNEX-PQBHNYBOSA-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] (9Z,12Z,15Z)-octadeca-9,12,15-trienethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6
Patents

1027.3292 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.3365 296.2
[M+Na]+ 1050.3184 300.5
[M-H]- 1026.3219 295.4
[M+NH4]+ 1045.3630 296.6
[M+K]+ 1066.2924 292.7
[M+H-H2O]+ 1010.3265 278.7
[M+HCOO]- 1072.3274 297.0
[M+CH3COO]- 1086.3431 299.3
[M+Na-2H]- 1048.3039 299.6
[M]+ 1027.3287 297.9
[M]- 1027.3297 297.9
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.