CID 9549326

3-methylbut-2-enoyl-coa

Structural Information

Molecular Formula
C26H42N7O17P3S
SMILES
CC(=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)C
InChI
InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
InChIKey
BXIPALATIYNHJN-ZMHDXICWSA-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] 3-methylbut-2-enethioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

616
Patents

849.1571 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.16438 255.6
[M+Na]+ 872.14632 259.9
[M-H]- 848.14982 255.4
[M+NH4]+ 867.19092 256.6
[M+K]+ 888.12026 253.8
[M+H-H2O]+ 832.15436 239.3
[M+HCOO]- 894.15530 257.8
[M+CH3COO]- 908.17095 261.1
[M+Na-2H]- 870.13177 259.3
[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

literature stripe

Patent stripe

patents stripe