PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/18:3(9z,12z,15z)) (C44H70NO10P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,27,29,40-41H,3-4,9-10,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1

InChIKey

SROYBUJDYMEIOS-XRQFFWBCSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

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]+	804.48103	280.0
[M+Na]+	826.46297	285.9
[M-H]-	802.46647	279.6
[M+NH4]+	821.50757	289.4
[M+K]+	842.43691	286.3
[M+H-H2O]+	786.47101	270.2
[M+HCOO]-	848.47195	278.3
[M+CH3COO]-	862.48760	291.3
[M+Na-2H]-	824.44842	261.0
[M]+	803.47320	276.4
[M]-	803.47430	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

804.48103

280.0

[M+Na]+

826.46297

285.9

[M-H]-

802.46647

279.6

[M+NH4]+

821.50757

289.4

[M+K]+

842.43691

286.3

[M+H-H2O]+

786.47101

270.2

[M+HCOO]-

848.47195

278.3

[M+CH3COO]-

862.48760

291.3

[M+Na-2H]-

824.44842

261.0

[M]+

803.47320

276.4

[M]-

803.47430

276.4

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

Ps(20:5(5z,8z,11z,14z,17z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe