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 194.0
[M+Na]+ 466.16866 198.2
[M-H]- 442.17216 204.4
[M+NH4]+ 461.21326 201.0
[M+K]+ 482.14260 191.8
[M+H-H2O]+ 426.17670 177.4
[M+HCOO]- 488.17764 198.6
[M+CH3COO]- 502.19329 219.9
[M+Na-2H]- 464.15411 183.1
[M]+ 443.17889 189.2
[M]- 443.17999 189.2
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.