CID 54015857

4-tiglylcarnitine

Structural Information

Molecular Formula
C12H22NO4
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCC=C
InChI
InChI=1S/C12H21NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h5,10H,1,6-9H2,2-4H3/p+1
InChIKey
KVOVMQKDUGDXDQ-UHFFFAOYSA-O
Compound name
(3-carboxy-2-pent-4-enoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.15488 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.16216 155.1
[M+Na]+ 267.14410 159.6
[M-H]- 243.14760 155.1
[M+NH4]+ 262.18870 172.1
[M+K]+ 283.11804 154.0
[M+H-H2O]+ 227.15214 152.8
[M+HCOO]- 289.15308 174.7
[M+CH3COO]- 303.16873 189.9
[M+Na-2H]- 265.12955 159.2
[M]+ 244.15433 157.1
[M]- 244.15543 157.1
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.