CID 657045

L-carnitinyl-coa

Structural Information

Molecular Formula
C28H50N8O18P3S
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)C[C@H](C[N+](C)(C)C)O)O
InChI
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1/t16-,17-,21-,22-,23+,27-/m1/s1
InChIKey
BBRISSLDTUHWKG-PVMHLSDZSA-O
Compound name
[(2R)-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]-2-hydroxy-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

911.21765 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.22493 263.4
[M+Na]+ 934.20687 269.9
[M-H]- 910.21037 263.4
[M+NH4]+ 929.25147 265.9
[M+K]+ 950.18081 263.2
[M+H-H2O]+ 894.21491 248.4
[M+HCOO]- 956.21585 266.9
[M+CH3COO]- 970.23150 269.9
[M+Na-2H]- 932.19232 273.5
[M]+ 911.21710 279.9
[M]- 911.21820 279.9
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