PubChemLite - Ps(20:3(8z,11z,14z)/17:0) (C43H78NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,39-40H,3-10,12,14-16,18,20,22,24-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,23-21-/t39-,40+/m1/s1

InChIKey

WOMJICFMGACXPF-RZROOTDKSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]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]+	800.54358	285.7
[M+Na]+	822.52552	288.6
[M-H]-	798.52902	281.4
[M+NH4]+	817.57012	293.3
[M+K]+	838.49946	291.0
[M+H-H2O]+	782.53356	275.7
[M+HCOO]-	844.53450	280.1
[M+CH3COO]-	858.55015	294.4
[M+Na-2H]-	820.51097	264.5
[M]+	799.53575	282.9
[M]-	799.53685	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

800.54358

285.7

[M+Na]+

822.52552

288.6

[M-H]-

798.52902

281.4

[M+NH4]+

817.57012

293.3

[M+K]+

838.49946

291.0

[M+H-H2O]+

782.53356

275.7

[M+HCOO]-

844.53450

280.1

[M+CH3COO]-

858.55015

294.4

[M+Na-2H]-

820.51097

264.5

[M]+

799.53575

282.9

[M]-

799.53685

282.9

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

Ps(20:3(8z,11z,14z)/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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