CID 3072475

5-(f-octyl)-pentanoyl carnitine

Structural Information

Molecular Formula
C20H23F17NO4
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C20H22F17NO4/c1-38(2,3)9-10(8-11(39)40)42-12(41)6-4-5-7-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h10H,4-9H2,1-3H3/p+1
InChIKey
REJPMZDEYKRFJA-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.13556 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.14284 221.8
[M+Na]+ 687.12478 226.2
[M-H]- 663.12828 235.1
[M+NH4]+ 682.16938 235.7
[M+K]+ 703.09872 236.5
[M+H-H2O]+ 647.13282 206.1
[M+HCOO]- 709.13376 235.3
[M+CH3COO]- 723.14941 258.5
[M+Na-2H]- 685.11023 216.6
[M]+ 664.13501 218.4
[M]- 664.13611 218.4
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.