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
4
Annotation Hits

0
References

77
Patents

863.1727 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.17998 261.0
[M+Na]+ 886.16192 265.5
[M-H]- 862.16542 260.0
[M+NH4]+ 881.20652 261.7
[M+K]+ 902.13586 259.4
[M+H-H2O]+ 846.16996 244.7
[M+HCOO]- 908.17090 262.8
[M+CH3COO]- 922.18655 266.0
[M+Na-2H]- 884.14737 263.5
[M]+ 863.17215 262.8
[M]- 863.17325 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

literature stripe

Patent stripe

patents stripe