CID 156960996

7-methyldodecanoylcarnitine

Structural Information

Molecular Formula
C20H40NO4
SMILES
CCCCCC(C)CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C20H39NO4/c1-6-7-9-12-17(2)13-10-8-11-14-20(24)25-18(15-19(22)23)16-21(3,4)5/h17-18H,6-16H2,1-5H3/p+1
InChIKey
HBBUPVSQBFASLX-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(7-methyldodecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.29575 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.30303 193.9
[M+Na]+ 381.28497 212.6
[M-H]- 357.28847 201.7
[M+NH4]+ 376.32957 209.1
[M+K]+ 397.25891 188.2
[M+H-H2O]+ 341.29301 190.2
[M+HCOO]- 403.29395 213.1
[M+CH3COO]- 417.30960 215.6
[M+Na-2H]- 379.27042 192.7
[M]+ 358.29520 203.8
[M]- 358.29630 203.8
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.