CID 91819843

4-methylpent-2-enoyl-coa

Structural Information

Molecular Formula
C27H44N7O17P3S
SMILES
CC(C)/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/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1
InChIKey
GJLUGLKKLPHWPU-SYLRIUJSSA-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)-4-methylpent-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

17
Patents

863.1727 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.179976 258.9
[M+Na]+ 886.161918 263.2
[M-H]- 862.165424 258.7
[M+NH4]+ 881.206523 259.9
[M+K]+ 902.135858 257.0
[M+H-H2O]+ 846.169960 242.5
[M+HCOO]- 908.170901 261.0
[M+CH3COO]- 922.186551 264.2
[M+Na-2H]- 884.147366 262.7
[M]+ 863.17215142 262.8
[M]- 863.17324858 262.8
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