CID 156962833

13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoylcarnitine

Structural Information

Molecular Formula
C31H56NO5
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C31H55NO5/c1-7-8-17-20-28-25(2)26(3)29(37-28)21-18-15-13-11-9-10-12-14-16-19-22-31(35)36-27(23-30(33)34)24-32(4,5)6/h27H,7-24H2,1-6H3/p+1
InChIKey
CSWNKTMAXPCXEM-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.41583 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.42311 238.6
[M+Na]+ 545.40505 249.7
[M-H]- 521.40855 235.6
[M+NH4]+ 540.44965 245.2
[M+K]+ 561.37899 244.8
[M+H-H2O]+ 505.41309 237.8
[M+HCOO]- 567.41403 254.5
[M+CH3COO]- 581.42968 248.0
[M+Na-2H]- 543.39050 237.8
[M]+ 522.41528 239.2
[M]- 522.41638 239.2
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.