CID 156962955

3-[(2r)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanoylcarnitine

Structural Information

Molecular Formula
C16H32N2O10P
SMILES
CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C16H31N2O10P/c1-16(2,10-27-29(24,25)26)14(22)15(23)17-7-6-13(21)28-11(8-12(19)20)9-18(3,4)5/h11,14,22H,6-10H2,1-5H3,(H3-,17,19,20,23,24,25,26)/p+1
InChIKey
QFGWSPGUGXALMJ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.17944 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18672 205.0
[M+Na]+ 466.16866 211.4
[M+NH4]+ 461.21326 214.3
[M+K]+ 482.14260 219.3
[M-H]- 442.17216 202.4
[M+Na-2H]- 464.15411 201.5
[M]+ 443.17889 207.7
[M]- 443.17999 207.7
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.