CID 171117742

2e,9z-octadecadienoylcarnitine

Structural Information

Molecular Formula
C25H46NO4
SMILES
CCCCCCCC/C=C\CCCCC/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,19-20,23H,5-11,14-18,21-22H2,1-4H3/p+1/b13-12-,20-19+/t23-/m1/s1
InChIKey
XQUYOQVTHDSPEP-JWLPSHCGSA-O
Compound name
[(2R)-3-carboxy-2-[(2E,9Z)-octadeca-2,9-dienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.34268 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.34996 218.7
[M+Na]+ 447.33190 227.2
[M-H]- 423.33540 214.8
[M+NH4]+ 442.37650 222.8
[M+K]+ 463.30584 222.4
[M+H-H2O]+ 407.33994 213.8
[M+HCOO]- 469.34088 230.0
[M+CH3COO]- 483.35653 226.3
[M+Na-2H]- 445.31735 208.6
[M]+ 424.34213 217.6
[M]- 424.34323 217.6
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.