PubChemLite - Pg(20:5(5z,8z,11z,14z,17z)/0:0) (C26H43O9P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O

InChI

InChI=1S/C26H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)33-21-25(29)23-35-36(31,32)34-22-24(28)20-27/h3-4,6-7,9-10,12-13,15-16,24-25,27-29H,2,5,8,11,14,17-23H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,25+/m0/s1

InChIKey

UBJZUYNJJSKNCQ-MTVYBJJPSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-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]+	531.27175	222.1
[M+Na]+	553.25369	224.7
[M-H]-	529.25719	218.3
[M+NH4]+	548.29829	223.7
[M+K]+	569.22763	220.5
[M+H-H2O]+	513.26173	211.8
[M+HCOO]-	575.26267	227.8
[M+CH3COO]-	589.27832	235.0
[M+Na-2H]-	551.23914	206.2
[M]+	530.26392	217.2
[M]-	530.26502	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27175

222.1

[M+Na]+

553.25369

224.7

[M-H]-

529.25719

218.3

[M+NH4]+

548.29829

223.7

[M+K]+

569.22763

220.5

[M+H-H2O]+

513.26173

211.8

[M+HCOO]-

575.26267

227.8

[M+CH3COO]-

589.27832

235.0

[M+Na-2H]-

551.23914

206.2

[M]+

530.26392

217.2

[M]-

530.26502

217.2

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

Pg(20:5(5z,8z,11z,14z,17z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe