CID 71464494

(2e,5z,7e)-decatrienoylcarnitine

Structural Information

Molecular Formula
C17H28NO4
SMILES
CC/C=C/C=C\C/C=C/C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C17H27NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-9,11-12,15H,5,10,13-14H2,1-4H3/p+1/b7-6+,9-8-,12-11+
InChIKey
DUQXBEFMRJGSKH-PJQYHSPVSA-O
Compound name
[3-carboxy-2-[(2E,5Z,7E)-deca-2,5,7-trienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.20184 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20912 175.9
[M+Na]+ 333.19106 179.2
[M-H]- 309.19456 175.2
[M+NH4]+ 328.23566 191.5
[M+K]+ 349.16500 171.1
[M+H-H2O]+ 293.19910 173.0
[M+HCOO]- 355.20004 202.0
[M+CH3COO]- 369.21569 200.8
[M+Na-2H]- 331.17651 177.6
[M]+ 310.20129 178.2
[M]- 310.20239 178.2
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.