CID 156961391

23-methylpentacosanoylcarnitine

Structural Information

Molecular Formula
C33H66NO4
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C33H65NO4/c1-6-30(2)26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-33(37)38-31(28-32(35)36)29-34(3,4)5/h30-31H,6-29H2,1-5H3/p+1
InChIKey
XYEXWAPIJVJFJG-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(23-methylpentacosanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.4992 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.50648 250.9
[M+Na]+ 563.48842 257.2
[M-H]- 539.49192 243.9
[M+NH4]+ 558.53302 255.6
[M+K]+ 579.46236 257.1
[M+H-H2O]+ 523.49646 245.5
[M+HCOO]- 585.49740 254.9
[M+CH3COO]- 599.51305 253.0
[M+Na-2H]- 561.47387 236.7
[M]+ 540.49865 249.4
[M]- 540.49975 249.4
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.