CID 3072479

11-(f-hexyl)-undecanoyl carnitine

Structural Information

Molecular Formula
C24H35F13NO4
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C24H34F13NO4/c1-38(2,3)15-16(14-17(39)40)42-18(41)12-10-8-6-4-5-7-9-11-13-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h16H,4-15H2,1-3H3/p+1
InChIKey
DBZDHDKNTCLMFC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.23584 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.24312 227.6
[M+Na]+ 671.22506 232.3
[M-H]- 647.22856 236.4
[M+NH4]+ 666.26966 239.6
[M+K]+ 687.19900 240.8
[M+H-H2O]+ 631.23310 213.4
[M+HCOO]- 693.23404 239.6
[M+CH3COO]- 707.24969 259.7
[M+Na-2H]- 669.21051 219.5
[M]+ 648.23529 223.8
[M]- 648.23639 223.8
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.