CID 90658432

2e, 6e-tridecadienoyl-coa

Structural Information

Molecular Formula
C34H56N7O17P3S
SMILES
CCCCCC/C=C/CC/C=C/C(=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/C34H56N7O17P3S/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/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/b10-9+,14-13+/t23-,27-,28-,29+,33-/m1/s1
InChIKey
OOSDLBAXVXKFIB-BJBRNGJVSA-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] (2E,6E)-trideca-2,6-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

959.2666 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.27388 282.0
[M+Na]+ 982.25582 286.4
[M-H]- 958.25932 281.1
[M+NH4]+ 977.30042 282.5
[M+K]+ 998.22976 279.3
[M+H-H2O]+ 942.26386 265.0
[M+HCOO]- 1004.2648 283.2
[M+CH3COO]- 1018.2805 285.9
[M+Na-2H]- 980.24127 285.0
[M]+ 959.26605 283.8
[M]- 959.26715 283.8
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.