CID 3072477

11-(f-butyl)-undecanoyl carnitine

Structural Information

Molecular Formula
C22H35F9NO4
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C22H34F9NO4/c1-32(2,3)15-16(14-17(33)34)36-18(35)12-10-8-6-4-5-7-9-11-13-19(23,24)20(25,26)21(27,28)22(29,30)31/h16H,4-15H2,1-3H3/p+1
InChIKey
RNMTZXRXLCKDRN-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.24225 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.24953 214.5
[M+Na]+ 571.23147 220.5
[M-H]- 547.23497 219.8
[M+NH4]+ 566.27607 224.2
[M+K]+ 587.20541 224.4
[M+H-H2O]+ 531.23951 203.1
[M+HCOO]- 593.24045 226.8
[M+CH3COO]- 607.25610 244.8
[M+Na-2H]- 569.21692 206.2
[M]+ 548.24170 210.8
[M]- 548.24280 210.8
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.