PubChemLite - Lysope(0:0/24:6(6z,9z,12z,15z,18z,21z)) (C29H48NO7P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN

InChI

InChI=1S/C29H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h3-4,6-7,9-10,12-13,15-16,18-19,28,31H,2,5,8,11,14,17,20-27,30H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t28-/m1/s1

InChIKey

FQPLXQPTXKRVQH-RGSQNDLGSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

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]+	554.32411	228.9
[M+Na]+	576.30605	235.0
[M-H]-	552.30955	224.7
[M+NH4]+	571.35065	230.3
[M+K]+	592.27999	229.8
[M+H-H2O]+	536.31409	218.3
[M+HCOO]-	598.31503	237.4
[M+CH3COO]-	612.33068	246.7
[M+Na-2H]-	574.29150	213.3
[M]+	553.31628	222.0
[M]-	553.31738	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.32411

228.9

[M+Na]+

576.30605

235.0

[M-H]-

552.30955

224.7

[M+NH4]+

571.35065

230.3

[M+K]+

592.27999

229.8

[M+H-H2O]+

536.31409

218.3

[M+HCOO]-

598.31503

237.4

[M+CH3COO]-

612.33068

246.7

[M+Na-2H]-

574.29150

213.3

[M]+

553.31628

222.0

[M]-

553.31738

222.0

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

Lysope(0:0/24:6(6z,9z,12z,15z,18z,21z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe