CID 91825637

O-tiglylcarnitine

Structural Information

Molecular Formula
C12H22NO4
SMILES
C/C=C(\C)/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/p+1/b9-6+/t10-/m1/s1
InChIKey
WURBQCVBQNMUQT-OLKPEBQYSA-O
Compound name
[(2R)-3-carboxy-2-[(E)-2-methylbut-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

320
Patents

244.15488 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.162156 154.4
[M+Na]+ 267.144098 158.8
[M-H]- 243.147604 154.5
[M+NH4]+ 262.188703 171.5
[M+K]+ 283.118038 153.7
[M+H-H2O]+ 227.152140 152.3
[M+HCOO]- 289.153081 173.0
[M+CH3COO]- 303.168731 190.0
[M+Na-2H]- 265.129546 157.4
[M]+ 244.15433142 155.7
[M]- 244.15542858 155.7
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.