CID 91825607

Malonylcarnitine

Structural Information

Molecular Formula
C10H18NO6
SMILES
C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CC(=O)O
InChI
InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/p+1/t7-/m1/s1
InChIKey
ZGNBLKBZJBJFDG-SSDOTTSWSA-O
Compound name
[(2R)-3-carboxy-2-(2-carboxyacetyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

190
Patents

248.11342 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12070 150.6
[M+Na]+ 271.10264 155.0
[M-H]- 247.10614 149.5
[M+NH4]+ 266.14724 166.4
[M+K]+ 287.07658 150.6
[M+H-H2O]+ 231.11068 148.5
[M+HCOO]- 293.11162 168.8
[M+CH3COO]- 307.12727 186.3
[M+Na-2H]- 269.08809 154.5
[M]+ 248.11287 152.1
[M]- 248.11397 152.1
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

patents stripe