PubChemLite - Ps(20:1(11z)/18:3(9z,12z,15z)) (C44H78NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H78NO10P/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/h6,8,12,14,17-19,21,40-41H,3-5,7,9-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,19-17-,21-18-/t40-,41+/m1/s1

InChIKey

QREHMAHNWVVNGX-LTOHLDJJSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-icos-11-enoyl]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]+	812.54358	286.7
[M+Na]+	834.52552	290.7
[M+NH4]+	829.57012	293.4
[M+K]+	850.49946	292.4
[M-H]-	810.52902	282.1
[M+Na-2H]-	832.51097	287.3
[M]+	811.53575	287.3
[M]-	811.53685	287.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.54358

286.7

[M+Na]+

834.52552

290.7

[M+NH4]+

829.57012

293.4

[M+K]+

850.49946

292.4

[M-H]-

810.52902

282.1

[M+Na-2H]-

832.51097

287.3

[M]+

811.53575

287.3

[M]-

811.53685

287.3

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

Ps(20:1(11z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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