PubChemLite - Ps(18:2(9z,12z)/22:2(13z,16z)) (C46H82NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,42-43H,3-10,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,23-18-/t42-,43+/m1/s1

InChIKey

WRMIIYGKZNZHOI-ZAMPDNBRSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]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]+	840.57488	293.3
[M+Na]+	862.55682	297.1
[M+NH4]+	857.60142	299.9
[M+K]+	878.53076	299.1
[M-H]-	838.56032	288.0
[M+Na-2H]-	860.54227	293.2
[M]+	839.56705	293.7
[M]-	839.56815	293.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.57488

293.3

[M+Na]+

862.55682

297.1

[M+NH4]+

857.60142

299.9

[M+K]+

878.53076

299.1

[M-H]-

838.56032

288.0

[M+Na-2H]-

860.54227

293.2

[M]+

839.56705

293.7

[M]-

839.56815

293.7

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)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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