PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/18:2(9z,12z)) (C44H72NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C44H72NO10P/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/h5,7,11-14,17-19,21-23,27,29,40-41H,3-4,6,8-10,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1

InChIKey

RUMWXJZJQMOKAE-XOAKUQSMSA-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)-octadeca-9,12-dienoyl]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]+	806.49668	281.6
[M+Na]+	828.47862	286.8
[M-H]-	804.48212	280.3
[M+NH4]+	823.52322	290.6
[M+K]+	844.45256	287.7
[M+H-H2O]+	788.48666	271.7
[M+HCOO]-	850.48760	279.0
[M+CH3COO]-	864.50325	292.5
[M+Na-2H]-	826.46407	262.0
[M]+	805.48885	278.1
[M]-	805.48995	278.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

806.49668

281.6

[M+Na]+

828.47862

286.8

[M-H]-

804.48212

280.3

[M+NH4]+

823.52322

290.6

[M+K]+

844.45256

287.7

[M+H-H2O]+

788.48666

271.7

[M+HCOO]-

850.48760

279.0

[M+CH3COO]-

864.50325

292.5

[M+Na-2H]-

826.46407

262.0

[M]+

805.48885

278.1

[M]-

805.48995

278.1

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)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe