CID 3072471

5-(f-hexyl)-pentanoyl carnitine

Structural Information

Molecular Formula
C18H23F13NO4
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C18H22F13NO4/c1-32(2,3)9-10(8-11(33)34)36-12(35)6-4-5-7-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h10H,4-9H2,1-3H3/p+1
InChIKey
NARMUALNFCNDQL-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.14197 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.14925 206.1
[M+Na]+ 587.13119 211.8
[M-H]- 563.13469 216.8
[M+NH4]+ 582.17579 218.3
[M+K]+ 603.10513 218.1
[M+H-H2O]+ 547.13923 192.6
[M+HCOO]- 609.14017 220.3
[M+CH3COO]- 623.15582 244.5
[M+Na-2H]- 585.11664 200.6
[M]+ 564.14142 202.5
[M]- 564.14252 202.5
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.