CID 156962900

15-(3,4-dimethyl-5-pentylfuran-2-yl)pentadecanoylcarnitine

Structural Information

Molecular Formula
C33H60NO5
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C33H59NO5/c1-7-8-19-22-30-27(2)28(3)31(39-30)23-20-17-15-13-11-9-10-12-14-16-18-21-24-33(37)38-29(25-32(35)36)26-34(4,5)6/h29H,7-26H2,1-6H3/p+1
InChIKey
YKAWPNHHKXJVGF-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[15-(3,4-dimethyl-5-pentylfuran-2-yl)pentadecanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.44714 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.45442 244.3
[M+Na]+ 573.43636 248.5
[M+NH4]+ 568.48096 216.2
[M+K]+ 589.41030 212.5
[M-H]- 549.43986 204.9
[M+Na-2H]- 571.42181 242.9
[M]+ 550.44659 244.4
[M]- 550.44769 244.4
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.