CID 156962166

7-hydroxytetradecanedioylcarnitine

Structural Information

Molecular Formula
C21H40NO7
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCC(CCCCCCC(=O)O)O
InChI
InChI=1S/C21H39NO7/c1-22(2,3)16-18(15-20(26)27)29-21(28)14-10-6-8-12-17(23)11-7-4-5-9-13-19(24)25/h17-18,23H,4-16H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKey
UHMSNJXWQDGBSZ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(13-carboxy-7-hydroxytridecanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2805 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.28778 207.0
[M+Na]+ 441.26972 212.9
[M-H]- 417.27322 207.6
[M+NH4]+ 436.31432 211.6
[M+K]+ 457.24366 208.0
[M+H-H2O]+ 401.27776 201.8
[M+HCOO]- 463.27870 210.8
[M+CH3COO]- 477.29435 219.1
[M+Na-2H]- 439.25517 197.1
[M]+ 418.27995 204.0
[M]- 418.28105 204.0
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.