CID 89414949

3-pentenoyl-coa

Structural Information

Molecular Formula
C26H42N7O17P3S
SMILES
C/C=C/CC(=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
InChI
InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h4-5,13-15,19-21,25,36-37H,6-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b5-4+/t15-,19-,20-,21+,25-/m1/s1
InChIKey
IKCIAVDGLNYEPT-ITLFWOPZSA-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] (E)-pent-3-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

20
Patents

849.1571 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.16438 257.6
[M+Na]+ 872.14632 262.1
[M-H]- 848.14982 256.6
[M+NH4]+ 867.19092 258.4
[M+K]+ 888.12026 256.2
[M+H-H2O]+ 832.15436 241.5
[M+HCOO]- 894.15530 259.6
[M+CH3COO]- 908.17095 262.8
[M+Na-2H]- 870.13177 260.0
[M]+ 849.15655 259.5
[M]- 849.15765 259.5
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