CID 53481606

Tridecanoyl-coa

Structural Information

Molecular Formula
C34H60N7O17P3S
SMILES
CCCCCCCCCCCCC(=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
InChI
InChI=1S/C34H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h21-23,27-29,33,44-45H,4-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29?,33-/m1/s1
InChIKey
TZKUYUHMJHEXOQ-XILBVEEWSA-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] tridecanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

963.2979 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.30518 286.4
[M+Na]+ 986.28712 291.1
[M-H]- 962.29062 285.4
[M+NH4]+ 981.33172 287.0
[M+K]+ 1002.2611 283.9
[M+H-H2O]+ 946.29516 269.6
[M+HCOO]- 1008.2961 287.6
[M+CH3COO]- 1022.3118 290.2
[M+Na-2H]- 984.27257 289.6
[M]+ 963.29735 288.3
[M]- 963.29845 288.3
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.