CID 6444117

2-trans-4-cis-decadienoyl-coa

Structural Information

Molecular Formula
C31H50N7O17P3S
SMILES
CCCCC/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/C31H50N7O17P3S/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/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
FASAKYLWSRDQOH-IMVFQKDNSA-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)-deca-2,4-dienethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

0
Patents

917.21967 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.22695 272.0
[M+Na]+ 940.20889 276.5
[M-H]- 916.21239 271.1
[M+NH4]+ 935.25349 272.7
[M+K]+ 956.18283 269.8
[M+H-H2O]+ 900.21693 255.4
[M+HCOO]- 962.21787 273.5
[M+CH3COO]- 976.23352 276.5
[M+Na-2H]- 938.19434 274.8
[M]+ 917.21912 273.8
[M]- 917.22022 273.8
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.