CID 71464508

(11z)-eicoseneoylcarnitine

Structural Information

Molecular Formula
C27H52NO4
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C27H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/p+1/b13-12-
InChIKey
PVOQPLSKYNZHOT-SEYXRHQNSA-O
Compound name
[3-carboxy-2-[(Z)-icos-11-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.38965 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.39693 228.4
[M+Na]+ 477.37887 235.9
[M-H]- 453.38237 222.9
[M+NH4]+ 472.42347 232.1
[M+K]+ 493.35281 232.3
[M+H-H2O]+ 437.38691 223.2
[M+HCOO]- 499.38785 238.0
[M+CH3COO]- 513.40350 233.7
[M+Na-2H]- 475.36432 216.7
[M]+ 454.38910 227.2
[M]- 454.39020 227.2
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.