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

0
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 260.0
[M+Na]+ 898.16192 264.2
[M-H]- 874.16542 259.9
[M+NH4]+ 893.20652 260.9
[M+K]+ 914.13586 257.8
[M+H-H2O]+ 858.16996 243.4
[M+HCOO]- 920.17090 262.0
[M+CH3COO]- 934.18655 265.2
[M+Na-2H]- 896.14737 263.8
[M]+ 875.17215 263.8
[M]- 875.17325 263.8
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.