CID 16019966

Trans-3-decenoyl-coa

Structural Information

Molecular Formula
C31H52N7O17P3S
SMILES
CCCCCC/C=C/CC(=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/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
CQGVNMQHZQJNII-ZJZQAHHTSA-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-3-enethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

0
Patents

919.23535 Da
Monoisotopic Mass

-2.1
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

No patent data available for this compound.