CID 171117744

7z-hexadecenoylcarnitine

Structural Information

Molecular Formula
C23H44NO4
SMILES
CCCCCCCC/C=C\CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h12-13,21H,5-11,14-20H2,1-4H3/p+1/b13-12-/t21-/m1/s1
InChIKey
NRCCZFJHTDUMBS-BIGNBACZSA-O
Compound name
[(2R)-3-carboxy-2-[(Z)-hexadec-7-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.32703 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.33431 213.7
[M+Na]+ 421.31625 222.1
[M-H]- 397.31975 209.8
[M+NH4]+ 416.36085 217.6
[M+K]+ 437.29019 216.8
[M+H-H2O]+ 381.32429 202.4
[M+HCOO]- 443.32523 225.0
[M+CH3COO]- 457.34088 222.0
[M+Na-2H]- 419.30170 204.0
[M]+ 398.32648 213.1
[M]- 398.32758 213.1
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.