CID 9549328

5-methylhex-4-enoyl-coa

Structural Information

Molecular Formula
C28H46N7O17P3S
SMILES
CC(=CCCC(=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/C28H46N7O17P3S/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/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
InChIKey
BEYYLHUMFMWPLH-SVHODSNWSA-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] 5-methylhex-4-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9
Patents

877.18835 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.195626 262.2
[M+Na]+ 900.177568 266.6
[M-H]- 876.181074 262.0
[M+NH4]+ 895.222173 263.2
[M+K]+ 916.151508 260.1
[M+H-H2O]+ 860.185610 245.7
[M+HCOO]- 922.186551 264.2
[M+CH3COO]- 936.202201 267.4
[M+Na-2H]- 898.163016 266.1
[M]+ 877.18780142 266.1
[M]- 877.18889858 266.1
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

patents stripe