CID 71464490

(2e)-hexenedioylcarnitine

Structural Information

Molecular Formula
C13H22NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)/C=C/CCC(=O)O
InChI
InChI=1S/C13H21NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h5,7,10H,4,6,8-9H2,1-3H3,(H-,15,16,17,18)/p+1/b7-5+
InChIKey
XBOISISLTCYSPV-FNORWQNLSA-O
Compound name
[3-carboxy-2-[(E)-5-carboxypent-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1447 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.15198 163.5
[M+Na]+ 311.13392 167.0
[M-H]- 287.13742 161.9
[M+NH4]+ 306.17852 179.9
[M+K]+ 327.10786 161.3
[M+H-H2O]+ 271.14196 161.0
[M+HCOO]- 333.14290 186.6
[M+CH3COO]- 347.15855 193.5
[M+Na-2H]- 309.11937 165.9
[M]+ 288.14415 165.3
[M]- 288.14525 165.3
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.