CID 131819679

(10z,13z)-nonadecadienoyl-coa

Structural Information

Molecular Formula
C40H68N7O17P3S
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCC(=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/C40H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h8-9,11-12,27-29,33-35,39,50-51H,4-7,10,13-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b9-8-,12-11-/t29-,33-,34-,35+,39-/m1/s1
InChIKey
QKQLDNFEPOJFDE-DVSZPKTKSA-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] (10Z,13Z)-nonadeca-10,13-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1043.3605 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.3678 301.6
[M+Na]+ 1066.3497 306.1
[M-H]- 1042.3532 300.8
[M+NH4]+ 1061.3943 302.1
[M+K]+ 1082.3237 298.1
[M+H-H2O]+ 1026.3578 284.2
[M+HCOO]- 1088.3587 302.3
[M+CH3COO]- 1102.3744 304.6
[M+Na-2H]- 1064.3352 305.2
[M]+ 1043.3600 303.4
[M]- 1043.3610 303.4
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.