CID 9549329

(2e)-5-methylhexa-2,4-dienoyl-coa

Structural Information

Molecular Formula
C28H44N7O17P3S
SMILES
CC(=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)C
InChI
InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b7-5+/t17-,21-,22-,23+,27-/m1/s1
InChIKey
IFMYVRQEHQTINS-MEOYLLPMSA-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)-5-methylhexa-2,4-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

875.1727 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.17998 260.6
[M+Na]+ 898.16192 268.7
[M+NH4]+ 893.20652 265.1
[M+K]+ 914.13586 263.2
[M-H]- 874.16542 259.4
[M+Na-2H]- 896.14737 266.1
[M]+ 875.17215 263.5
[M]- 875.17325 263.5
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