PubChemLite - Schembl29379354 (C25H43O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-22-25(32-24(2)26)23-31-33(27,28)29/h7-8,10-11,13-14,16-17,25H,3-6,9,12,15,18-23H2,1-2H3,(H2,27,28,29)/b8-7-,11-10-,14-13-,17-16-/t25-/m1/s1

InChIKey

LTIFQHVEGFEXBJ-NTNVCBRRSA-N

Compound name

[(2R)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]-3-phosphonooxypropan-2-yl] acetate

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]+	487.28191	216.8
[M+Na]+	509.26385	221.7
[M-H]-	485.26735	210.8
[M+NH4]+	504.30845	219.7
[M+K]+	525.23779	217.1
[M+H-H2O]+	469.27189	208.3
[M+HCOO]-	531.27283	228.0
[M+CH3COO]-	545.28848	233.0
[M+Na-2H]-	507.24930	202.6
[M]+	486.27408	213.9
[M]-	486.27518	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.28191

216.8

[M+Na]+

509.26385

221.7

[M-H]-

485.26735

210.8

[M+NH4]+

504.30845

219.7

[M+K]+

525.23779

217.1

[M+H-H2O]+

469.27189

208.3

[M+HCOO]-

531.27283

228.0

[M+CH3COO]-

545.28848

233.0

[M+Na-2H]-

507.24930

202.6

[M]+

486.27408

213.9

[M]-

486.27518

213.9

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

Schembl29379354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe