PubChemLite - Lysope(0:0/22:2(13z,16z)) (C27H52NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h6-7,9-10,26,29H,2-5,8,11-25,28H2,1H3,(H,31,32)/b7-6-,10-9-/t26-/m1/s1

InChIKey

KZPDUKAMWGOSFG-IPQYAGCOSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	534.35542	230.2
[M+Na]+	556.33736	234.2
[M-H]-	532.34086	223.4
[M+NH4]+	551.38196	230.2
[M+K]+	572.31130	230.1
[M+H-H2O]+	516.34540	219.6
[M+HCOO]-	578.34634	236.0
[M+CH3COO]-	592.36199	246.4
[M+Na-2H]-	554.32281	213.4
[M]+	533.34759	224.1
[M]-	533.34869	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.35542

230.2

[M+Na]+

556.33736

234.2

[M-H]-

532.34086

223.4

[M+NH4]+

551.38196

230.2

[M+K]+

572.31130

230.1

[M+H-H2O]+

516.34540

219.6

[M+HCOO]-

578.34634

236.0

[M+CH3COO]-

592.36199

246.4

[M+Na-2H]-

554.32281

213.4

[M]+

533.34759

224.1

[M]-

533.34869

224.1

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

Lysope(0:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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