CID 50909836

Gamma-butyrobetainyl-coa

Structural Information

Molecular Formula
C28H50N8O17P3S
SMILES
CC(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)[C@H](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/t17-,21-,22-,23+,27-/m1/s1
InChIKey
QAMRRBGWSPTAEJ-SVHODSNWSA-O
Compound name
[4-[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]ethylsulfanyl]-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
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 263.4
[M+Na]+ 918.21202 270.6
[M-H]- 894.21552 262.7
[M+NH4]+ 913.25662 265.9
[M+K]+ 934.18596 263.4
[M+H-H2O]+ 878.22006 248.5
[M+HCOO]- 940.22100 266.9
[M+CH3COO]- 954.23665 270.0
[M+Na-2H]- 916.19747 272.1
[M]+ 895.22225 279.6
[M]- 895.22335 279.6
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

No patent data available for this compound.