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
2
Annotation Hits

2
References

10
Patents

877.18835 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.19563 262.2
[M+Na]+ 900.17757 266.6
[M-H]- 876.18107 262.0
[M+NH4]+ 895.22217 263.2
[M+K]+ 916.15151 260.1
[M+H-H2O]+ 860.18561 245.7
[M+HCOO]- 922.18655 264.2
[M+CH3COO]- 936.20220 267.4
[M+Na-2H]- 898.16302 266.1
[M]+ 877.18780 266.1
[M]- 877.18890 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