CID 168380

Isobutyrylcarnitine

Structural Information

Molecular Formula
C11H22NO4
SMILES
CC(C)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1
InChIKey
LRCNOZRCYBNMEP-SECBINFHSA-O
Compound name
[(2R)-3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

19
References

681
Patents

232.15488 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.16216 151.7
[M+Na]+ 255.14410 159.9
[M+NH4]+ 250.18870 157.6
[M+K]+ 271.11804 159.0
[M-H]- 231.14760 150.3
[M+Na-2H]- 253.12955 153.0
[M]+ 232.15433 152.4
[M]- 232.15543 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe