CID 122706596

2-methyl-3-butenoyl-coa

Structural Information

Molecular Formula
C26H42N7O17P3S
SMILES
CC(C=C)C(=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/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-15,18-20,24,35-36H,1,6-11H2,2-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1
InChIKey
UAZZEQYXDRQHBP-XGXNYEOVSA-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] 2-methylbut-3-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

849.1571 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.16438 255.8
[M+Na]+ 872.14632 260.2
[M-H]- 848.14982 255.7
[M+NH4]+ 867.19092 256.9
[M+K]+ 888.12026 254.1
[M+H-H2O]+ 832.15436 239.6
[M+HCOO]- 894.15530 258.1
[M+CH3COO]- 908.17095 261.4
[M+Na-2H]- 870.13177 259.6
[M]+ 849.15655 259.8
[M]- 849.15765 259.8
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