CID 6426897

Heptanoylcarnitine

Structural Information

Molecular Formula
C14H28NO4
SMILES
CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3/p+1
InChIKey
VDPCTFWULDLKHT-UHFFFAOYSA-O
Compound name
(3-carboxy-2-heptanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28
Patents

274.20184 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20912 166.3
[M+Na]+ 297.19106 169.7
[M-H]- 273.19456 165.9
[M+NH4]+ 292.23566 182.2
[M+K]+ 313.16500 164.1
[M+H-H2O]+ 257.19910 163.5
[M+HCOO]- 319.20004 185.0
[M+CH3COO]- 333.21569 197.0
[M+Na-2H]- 295.17651 169.3
[M]+ 274.20129 169.8
[M]- 274.20239 169.8
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

patents stripe