CID 51615721

Fumarycarnitine

Structural Information

Molecular Formula
C11H18NO6
SMILES
C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)/C=C/C(=O)O
InChI
InChI=1S/C11H17NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h4-5,8H,6-7H2,1-3H3,(H-,13,14,15,16)/p+1/b5-4+/t8-/m0/s1
InChIKey
QMRSJQVUNCCUCI-ZJELKQJVSA-O
Compound name
[(2S)-3-carboxy-2-[(E)-3-carboxyprop-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

260.1134 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12068 155.2
[M+Na]+ 283.10262 161.9
[M+NH4]+ 278.14722 159.0
[M+K]+ 299.07656 162.3
[M-H]- 259.10612 151.6
[M+Na-2H]- 281.08807 154.8
[M]+ 260.11285 154.7
[M]- 260.11395 154.7
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.