CID 91666415

N-(4z,7z,10z,13z,16z,19z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

Molecular Formula
C27H44NO7P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O
InChI
InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-22-23-34-36(32,33)35-25-26(30)24-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,29-30H,2,5,8,11,14,17,20-25H2,1H3,(H,28,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1
InChIKey
YLEKZMUIJDSEKO-PAUXXPOVSA-N
Compound name
[(2R)-2,3-dihydroxypropyl] 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2855 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.29278 222.8
[M+Na]+ 548.27472 229.5
[M+NH4]+ 543.31932 225.4
[M+K]+ 564.24866 226.4
[M-H]- 524.27822 219.1
[M+Na-2H]- 546.26017 227.8
[M]+ 525.28495 222.8
[M]- 525.28605 222.8
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.