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]+ 850.164376 255.8
[M+Na]+ 872.146318 260.2
[M-H]- 848.149824 255.7
[M+NH4]+ 867.190923 256.9
[M+K]+ 888.120258 254.1
[M+H-H2O]+ 832.154360 239.6
[M+HCOO]- 894.155301 258.1
[M+CH3COO]- 908.170951 261.4
[M+Na-2H]- 870.131766 259.6
[M]+ 849.15655142 259.8
[M]- 849.15764858 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