PubChemLite - Ps(18:2(9z,12z)/18:0) (C42H78NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38-39H,3-10,12,14-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,19-17-/t38-,39+/m1/s1

InChIKey

NCKDTPGQKVQFRG-GRBMJLGZSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]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]+	788.54358	284.6
[M+Na]+	810.52552	287.1
[M-H]-	786.52902	279.9
[M+NH4]+	805.57012	291.9
[M+K]+	826.49946	289.6
[M+H-H2O]+	770.53356	274.6
[M+HCOO]-	832.53450	278.5
[M+CH3COO]-	846.55015	292.9
[M+Na-2H]-	808.51097	263.3
[M]+	787.53575	281.8
[M]-	787.53685	281.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

788.54358

284.6

[M+Na]+

810.52552

287.1

[M-H]-

786.52902

279.9

[M+NH4]+

805.57012

291.9

[M+K]+

826.49946

289.6

[M+H-H2O]+

770.53356

274.6

[M+HCOO]-

832.53450

278.5

[M+CH3COO]-

846.55015

292.9

[M+Na-2H]-

808.51097

263.3

[M]+

787.53575

281.8

[M]-

787.53685

281.8

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

Ps(18:2(9z,12z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe