CID 726

Gamma-butyrobetaine-coa

Structural Information

Molecular Formula
C28H50N8O17P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C)O
InChI
InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1
InChIKey
QAMRRBGWSPTAEJ-UHFFFAOYSA-O
Compound name
[4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

895.2228 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.23008 259.6
[M+Na]+ 918.21202 267.9
[M+NH4]+ 913.25662 264.2
[M+K]+ 934.18596 262.2
[M-H]- 894.21552 258.5
[M+Na-2H]- 916.19747 264.1
[M]+ 895.22225 262.6
[M]- 895.22335 262.6
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

No patent data available for this compound.