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

0
Patents

849.1571 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.164376 257.6
[M+Na]+ 872.146318 262.1
[M-H]- 848.149824 256.6
[M+NH4]+ 867.190923 258.4
[M+K]+ 888.120258 256.2
[M+H-H2O]+ 832.154360 241.5
[M+HCOO]- 894.155301 259.6
[M+CH3COO]- 908.170951 262.8
[M+Na-2H]- 870.131766 260.0
[M]+ 849.15655142 259.5
[M]- 849.15764858 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