CID 122706564

(3r)-hydroxy- 5z,7e-tetradecadienoyl-coa

Structural Information

Molecular Formula
C35H58N7O18P3S
SMILES
CCCCCC/C=C/C=C\C[C@H](CC(=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)O
InChI
InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-12,21-24,28-30,34,43,46-47H,4-8,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b10-9+,12-11-/t23-,24-,28-,29-,30+,34-/m1/s1
InChIKey
ZZVZPDQTNSJQPZ-VOXMGFCCSA-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] (3R,5Z,7E)-3-hydroxytetradeca-5,7-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

989.27716 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.28444 285.6
[M+Na]+ 1012.2664 293.7
[M+NH4]+ 1007.3110 290.1
[M+K]+ 1028.2403 287.0
[M-H]- 988.26988 284.8
[M+Na-2H]- 1010.2518 290.8
[M]+ 989.27661 288.8
[M]- 989.27771 288.8
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.