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 245.6
[M+Na]+ 573.43636 256.4
[M-H]- 549.43986 241.9
[M+NH4]+ 568.48096 252.2
[M+K]+ 589.41030 252.3
[M+H-H2O]+ 533.44440 243.6
[M+HCOO]- 595.44534 260.8
[M+CH3COO]- 609.46099 253.7
[M+Na-2H]- 571.42181 232.4
[M]+ 550.44659 246.1
[M]- 550.44769 246.1
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.