CID 440602

(s)-3-hydroxytetradecanoyl-coa; (acyl-coa); [m+h]+;

Structural Information

Molecular Formula
C35H62N7O18P3S
SMILES
CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(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/C35H62N7O18P3S/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/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1
InChIKey
OXBHKMHNDGRDCZ-UOBIXJHKSA-N
Compound name
S-[2-[3-[[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)-3-hydroxytetradecanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

35
Patents

993.3085 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.31578 290.2
[M+Na]+ 1016.2977 294.1
[M-H]- 992.30122 289.9
[M+NH4]+ 1011.3423 290.7
[M+K]+ 1032.2717 287.3
[M+H-H2O]+ 976.30576 273.1
[M+HCOO]- 1038.3067 291.2
[M+CH3COO]- 1052.3224 293.7
[M+Na-2H]- 1014.2832 294.8
[M]+ 993.30795 292.4
[M]- 993.30905 292.4
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.