PubChemLite - 20:4 lyso-pi (C29H49O12P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)O

InChI

InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24?,25-,26?,27?,28?,29?/m1/s1

InChIKey

LXUGKKVCSTYZFK-YPTWYXPQSA-N

Compound name

[(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	621.30342	239.1
[M+Na]+	643.28536	236.1
[M-H]-	619.28886	235.6
[M+NH4]+	638.32996	234.9
[M+K]+	659.25930	232.4
[M+H-H2O]+	603.29340	225.0
[M+HCOO]-	665.29434	246.4
[M+CH3COO]-	679.30999	250.4
[M+Na-2H]-	641.27081	217.9
[M]+	620.29559	231.2
[M]-	620.29669	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.30342

239.1

[M+Na]+

643.28536

236.1

[M-H]-

619.28886

235.6

[M+NH4]+

638.32996

234.9

[M+K]+

659.25930

232.4

[M+H-H2O]+

603.29340

225.0

[M+HCOO]-

665.29434

246.4

[M+CH3COO]-

679.30999

250.4

[M+Na-2H]-

641.27081

217.9

[M]+

620.29559

231.2

[M]-

620.29669

231.2

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

20:4 lyso-pi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe