CID 90658229

2-trans, 4-cis-undecadienoyl-coa

Structural Information

Molecular Formula
C32H52N7O17P3S
SMILES
CCCCCC/C=C\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/C32H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-12,19-21,25-27,31,42-43H,4-8,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/b10-9-,12-11+/t21-,25-,26-,27+,31-/m1/s1
InChIKey
SZKPLUULGGERFD-NFPSBOAPSA-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,4Z)-undeca-2,4-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

931.23535 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.24263 275.3
[M+Na]+ 954.22457 279.8
[M-H]- 930.22807 274.5
[M+NH4]+ 949.26917 276.0
[M+K]+ 970.19851 272.9
[M+H-H2O]+ 914.23261 258.6
[M+HCOO]- 976.23355 276.8
[M+CH3COO]- 990.24920 279.6
[M+Na-2H]- 952.21002 278.2
[M]+ 931.23480 277.1
[M]- 931.23590 277.1
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.