CID 71464575

O-(17-carboxyheptadecanoyl)carnitine

Structural Information

Molecular Formula
C25H48NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C25H47NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h22H,4-21H2,1-3H3,(H-,27,28,29,30)/p+1
InChIKey
ULCCGBCYWCYNIC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(17-carboxyheptadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.34818 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.35546 221.7
[M+Na]+ 481.33740 228.0
[M-H]- 457.34090 219.2
[M+NH4]+ 476.38200 226.2
[M+K]+ 497.31134 224.1
[M+H-H2O]+ 441.34544 216.5
[M+HCOO]- 503.34638 227.9
[M+CH3COO]- 517.36203 230.4
[M+Na-2H]- 479.32285 210.3
[M]+ 458.34763 219.5
[M]- 458.34873 219.5
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.