CID 71464578

O-behenoylcarnitine

Structural Information

Molecular Formula
C29H58NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C29H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h27H,5-26H2,1-4H3/p+1
InChIKey
IUMXSSOVGPXXJL-UHFFFAOYSA-O
Compound name
(3-carboxy-2-docosanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

484.43658 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.44386 238.1
[M+Na]+ 507.42580 244.7
[M-H]- 483.42930 231.1
[M+NH4]+ 502.47040 241.4
[M+K]+ 523.39974 242.3
[M+H-H2O]+ 467.43384 232.6
[M+HCOO]- 529.43478 246.0
[M+CH3COO]- 543.45043 241.0
[M+Na-2H]- 505.41125 225.0
[M]+ 484.43603 236.9
[M]- 484.43713 236.9
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