CID 71464595

(7z,10z,13z,16z,19z)-docosapentaenoylcarnitine

Structural Information

Molecular Formula
C29H48NO4
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C29H47NO4/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/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey
MJPIXACTUMSGGI-WMPRHZDHSA-O
Compound name
[3-carboxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.35834 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.36562 226.5
[M+Na]+ 497.34756 236.1
[M-H]- 473.35106 223.6
[M+NH4]+ 492.39216 231.5
[M+K]+ 513.32150 231.5
[M+H-H2O]+ 457.35560 221.3
[M+HCOO]- 519.35654 238.7
[M+CH3COO]- 533.37219 233.2
[M+Na-2H]- 495.33301 216.1
[M]+ 474.35779 224.3
[M]- 474.35889 224.3
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.