CID 71464512

(13z,16z)-docosadienoylcarnitine

Structural Information

Molecular Formula
C29H54NO4
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C29H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3/p+1/b10-9-,13-12-
InChIKey
LDIMXAXYWUCEAM-UTJQPWESSA-O
Compound name
[3-carboxy-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.40527 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.41255 233.2
[M+Na]+ 503.39449 240.9
[M-H]- 479.39799 227.8
[M+NH4]+ 498.43909 237.1
[M+K]+ 519.36843 237.7
[M+H-H2O]+ 463.40253 227.7
[M+HCOO]- 525.40347 242.8
[M+CH3COO]- 539.41912 237.9
[M+Na-2H]- 501.37994 221.1
[M]+ 480.40472 231.5
[M]- 480.40582 231.5
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.