CID 156961147

2,6,10,14-tetramethylpentadecanoylcarnitine

Structural Information

Molecular Formula
C26H52NO4
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C26H51NO4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)26(30)31-24(18-25(28)29)19-27(6,7)8/h20-24H,9-19H2,1-8H3/p+1
InChIKey
HMCQEDBUNXULMS-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38965 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.39693 221.8
[M+Na]+ 465.37887 230.8
[M-H]- 441.38237 221.9
[M+NH4]+ 460.42347 231.5
[M+K]+ 481.35281 229.6
[M+H-H2O]+ 425.38691 219.0
[M+HCOO]- 487.38785 221.6
[M+CH3COO]- 501.40350 235.1
[M+Na-2H]- 463.36432 213.1
[M]+ 442.38910 221.4
[M]- 442.39020 221.4
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.