PubChemLite - Ps(o-20:0/22:6(4z,7z,10z,13z,16z,19z)) (C48H84NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t45-,46+/m1/s1

InChIKey

IMPNVTNIOWYGKT-GJYKSQESSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosoxypropoxy]-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]+	850.59568	293.4
[M+Na]+	872.57762	296.8
[M-H]-	848.58112	286.9
[M+NH4]+	867.62222	299.4
[M+K]+	888.55156	299.9
[M+H-H2O]+	832.58566	282.4
[M+HCOO]-	894.58660	290.2
[M+CH3COO]-	908.60225	302.9
[M+Na-2H]-	870.56307	271.2
[M]+	849.58785	289.8
[M]-	849.58895	289.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

850.59568

293.4

[M+Na]+

872.57762

296.8

[M-H]-

848.58112

286.9

[M+NH4]+

867.62222

299.4

[M+K]+

888.55156

299.9

[M+H-H2O]+

832.58566

282.4

[M+HCOO]-

894.58660

290.2

[M+CH3COO]-

908.60225

302.9

[M+Na-2H]-

870.56307

271.2

[M]+

849.58785

289.8

[M]-

849.58895

289.8

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

Ps(o-20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe