PubChemLite - Pe(22:4(7z,10z,13z,16z)/0:0) (C27H48NO7P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O

InChI

InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,12-13,15-16,26,29H,2-5,8,11,14,17-25,28H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-/t26-/m1/s1

InChIKey

NJHKGJJIKOCCMZ-YMIVKDKMSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	530.32411	225.9
[M+Na]+	552.30605	231.2
[M-H]-	528.30955	220.8
[M+NH4]+	547.35065	226.7
[M+K]+	568.27999	226.1
[M+H-H2O]+	512.31409	215.5
[M+HCOO]-	574.31503	233.5
[M+CH3COO]-	588.33068	243.7
[M+Na-2H]-	550.29150	210.2
[M]+	529.31628	219.4
[M]-	529.31738	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.32411

225.9

[M+Na]+

552.30605

231.2

[M-H]-

528.30955

220.8

[M+NH4]+

547.35065

226.7

[M+K]+

568.27999

226.1

[M+H-H2O]+

512.31409

215.5

[M+HCOO]-

574.31503

233.5

[M+CH3COO]-

588.33068

243.7

[M+Na-2H]-

550.29150

210.2

[M]+

529.31628

219.4

[M]-

529.31738

219.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe(22:4(7z,10z,13z,16z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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