PubChemLite - Lysope(0:0/22:5(7z,10z,13z,16z,19z)) (C27H46NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H46NO7P/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/h3-4,6-7,9-10,12-13,15-16,26,29H,2,5,8,11,14,17-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-/t26-/m1/s1

InChIKey

KZXGPOLABXFBDK-SCFYABBUSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	528.30848	223.9
[M+Na]+	550.29042	229.8
[M-H]-	526.29392	219.6
[M+NH4]+	545.33502	225.0
[M+K]+	566.26436	224.2
[M+H-H2O]+	510.29846	213.5
[M+HCOO]-	572.29940	232.3
[M+CH3COO]-	586.31505	242.3
[M+Na-2H]-	548.27587	208.7
[M]+	527.30065	217.3
[M]-	527.30175	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.30848

223.9

[M+Na]+

550.29042

229.8

[M-H]-

526.29392

219.6

[M+NH4]+

545.33502

225.0

[M+K]+

566.26436

224.2

[M+H-H2O]+

510.29846

213.5

[M+HCOO]-

572.29940

232.3

[M+CH3COO]-

586.31505

242.3

[M+Na-2H]-

548.27587

208.7

[M]+

527.30065

217.3

[M]-

527.30175

217.3

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

Lysope(0:0/22:5(7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe