CID 91825673

(6z,11e)-octadecadienoyl-coa(4-)

Structural Information

Molecular Formula
C39H66N7O17P3S
SMILES
CCCCCC/C=C/CCC/C=C\CCCCC(=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/C39H66N7O17P3S/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/h9-10,14-15,26-28,32-34,38,49-50H,4-8,11-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+,15-14-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
CCXRORMFBWAKRG-ZUEKQOMQSA-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] (6Z,11E)-octadeca-6,11-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1029.3448 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.3521 298.4
[M+Na]+ 1052.3340 302.9
[M-H]- 1028.3375 297.6
[M+NH4]+ 1047.3786 298.8
[M+K]+ 1068.3080 295.0
[M+H-H2O]+ 1012.3421 281.0
[M+HCOO]- 1074.3430 299.2
[M+CH3COO]- 1088.3587 301.5
[M+Na-2H]- 1050.3195 301.9
[M]+ 1029.3443 300.1
[M]- 1029.3453 300.1
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.