CID 162393679

(s)-3-hydroxy-5z,8z-tetradecadienoyl-coa

Structural Information

Molecular Formula
C35H58N7O18P3S
SMILES
CCCCC/C=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/h8-9,11-12,21-24,28-30,34,43,46-47H,4-7,10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b9-8-,12-11-/t23-,24+,28+,29+,30-,34+/m0/s1
InChIKey
SDWYDRDZISFNSH-ZYWVLTFSSA-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] (3S,5Z,8Z)-3-hydroxytetradeca-5,8-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

989.27716 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.28444 285.7
[M+Na]+ 1012.2664 289.4
[M-H]- 988.26988 285.6
[M+NH4]+ 1007.3110 286.3
[M+K]+ 1028.2403 282.7
[M+H-H2O]+ 972.27442 268.5
[M+HCOO]- 1034.2754 286.8
[M+CH3COO]- 1048.2910 289.4
[M+Na-2H]- 1010.2518 290.2
[M]+ 989.27661 287.9
[M]- 989.27771 287.9
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.