CID 5280765

(2e)-hexenoyl-coa

Structural Information

Molecular Formula
C27H44N7O17P3S
SMILES
CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22?,26-/m1/s1
InChIKey
OINXHIBNZUUIMR-DOSZRKKKSA-N
Compound name
S-[2-[3-[[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)-hex-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

81
Patents

863.1727 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.179976 261.0
[M+Na]+ 886.161918 265.5
[M-H]- 862.165424 260.0
[M+NH4]+ 881.206523 261.7
[M+K]+ 902.135858 259.4
[M+H-H2O]+ 846.169960 244.7
[M+HCOO]- 908.170901 262.8
[M+CH3COO]- 922.186551 266.0
[M+Na-2H]- 884.147366 263.5
[M]+ 863.17215142 262.8
[M]- 863.17324858 262.8
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.