PubChemLite - Pg(p-16:0/20:5(5z,8z,11z,14z,17z)) (C42H73O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H73O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,40-41,43-44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-39H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t40-,41+/m0/s1

InChIKey

UUQPRIWGUQRPEB-JRAKPLBISA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (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]+	753.50648	276.0
[M+Na]+	775.48842	277.4
[M-H]-	751.49192	267.4
[M+NH4]+	770.53302	279.8
[M+K]+	791.46236	279.3
[M+H-H2O]+	735.49646	265.2
[M+HCOO]-	797.49740	277.8
[M+CH3COO]-	811.51305	280.2
[M+Na-2H]-	773.47387	254.6
[M]+	752.49865	273.2
[M]-	752.49975	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.50648

276.0

[M+Na]+

775.48842

277.4

[M-H]-

751.49192

267.4

[M+NH4]+

770.53302

279.8

[M+K]+

791.46236

279.3

[M+H-H2O]+

735.49646

265.2

[M+HCOO]-

797.49740

277.8

[M+CH3COO]-

811.51305

280.2

[M+Na-2H]-

773.47387

254.6

[M]+

752.49865

273.2

[M]-

752.49975

273.2

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

Pg(p-16:0/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe