PubChemLite - Lysope(0:0/22:1(13z)) (C27H54NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H54NO7P/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/h9-10,26,29H,2-8,11-25,28H2,1H3,(H,31,32)/b10-9-/t26-/m1/s1

InChIKey

LKQYAECRDPDYTP-RASRKNKNSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-docos-13-enoate

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]+	536.37108	232.5
[M+Na]+	558.35302	235.9
[M-H]-	534.35652	224.9
[M+NH4]+	553.39762	232.2
[M+K]+	574.32696	232.2
[M+H-H2O]+	518.36106	221.8
[M+HCOO]-	580.36200	237.4
[M+CH3COO]-	594.37765	247.8
[M+Na-2H]-	556.33847	215.1
[M]+	535.36325	226.6
[M]-	535.36435	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.37108

232.5

[M+Na]+

558.35302

235.9

[M-H]-

534.35652

224.9

[M+NH4]+

553.39762

232.2

[M+K]+

574.32696

232.2

[M+H-H2O]+

518.36106

221.8

[M+HCOO]-

580.36200

237.4

[M+CH3COO]-

594.37765

247.8

[M+Na-2H]-

556.33847

215.1

[M]+

535.36325

226.6

[M]-

535.36435

226.6

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

Lysope(0:0/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe