PubChemLite - Ps(o-16:0/22:2(13z,16z)) (C44H84NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C44H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-/t41-,42+/m1/s1

InChIKey

YFUXUUHUZZVZFB-KVIBDXDUSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexadecoxypropoxy]-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]+	802.59568	289.4
[M+Na]+	824.57762	291.0
[M-H]-	800.58112	281.0
[M+NH4]+	819.62222	294.1
[M+K]+	840.55156	294.4
[M+H-H2O]+	784.58566	278.5
[M+HCOO]-	846.58660	284.3
[M+CH3COO]-	860.60225	297.1
[M+Na-2H]-	822.56307	266.6
[M]+	801.58785	285.9
[M]-	801.58895	285.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.59568

289.4

[M+Na]+

824.57762

291.0

[M-H]-

800.58112

281.0

[M+NH4]+

819.62222

294.1

[M+K]+

840.55156

294.4

[M+H-H2O]+

784.58566

278.5

[M+HCOO]-

846.58660

284.3

[M+CH3COO]-

860.60225

297.1

[M+Na-2H]-

822.56307

266.6

[M]+

801.58785

285.9

[M]-

801.58895

285.9

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

Ps(o-16:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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