CID 156962892

12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoylcarnitine

Structural Information

Molecular Formula
C30H54NO5
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C30H53NO5/c1-7-8-16-19-27-24(2)25(3)28(36-27)20-17-14-12-10-9-11-13-15-18-21-30(34)35-26(22-29(32)33)23-31(4,5)6/h26H,7-23H2,1-6H3/p+1
InChIKey
INKNPMLFCWTLJS-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.4002 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.40748 238.6
[M+Na]+ 531.38942 246.3
[M-H]- 507.39292 232.4
[M+NH4]+ 526.43402 241.6
[M+K]+ 547.36336 230.3
[M+H-H2O]+ 491.39746 233.4
[M+HCOO]- 553.39840 251.3
[M+CH3COO]- 567.41405 245.2
[M+Na-2H]- 529.37487 233.7
[M]+ 508.39965 235.7
[M]- 508.40075 235.7
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.