CID 24883423

Trans-dec-2-enoyl-coa

Structural Information

Molecular Formula
C31H52N7O17P3S
SMILES
CCCCCCC/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/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
MGNBGCRQQFMNBM-YJHHLLFWSA-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] (E)-dec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

23
Patents

919.23535 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.24263 274.3
[M+Na]+ 942.22457 278.8
[M-H]- 918.22807 273.3
[M+NH4]+ 937.26917 274.9
[M+K]+ 958.19851 272.1
[M+H-H2O]+ 902.23261 257.7
[M+HCOO]- 964.23355 275.8
[M+CH3COO]- 978.24920 278.6
[M+Na-2H]- 940.21002 277.1
[M]+ 919.23480 276.1
[M]- 919.23590 276.1
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

patents stripe