PubChemLite - Ps(22:4(7z,10z,13z,16z)/20:1(11z)) (C48H84NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,44-45H,3-10,12,14-16,21,23,25-26,28,30-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,19-17-,20-18-,24-22-,29-27-/t44-,45+/m1/s1

InChIKey

HZHKJJFLCQEELZ-GVLGPKMTSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-icos-11-enoyl]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]+	866.59058	297.1
[M+Na]+	888.57252	300.4
[M-H]-	864.57602	292.6
[M+NH4]+	883.61712	305.4
[M+K]+	904.54646	304.0
[M+H-H2O]+	848.58056	286.8
[M+HCOO]-	910.58150	291.3
[M+CH3COO]-	924.59715	305.0
[M+Na-2H]-	886.55797	275.1
[M]+	865.58275	294.7
[M]-	865.58385	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

866.59058

297.1

[M+Na]+

888.57252

300.4

[M-H]-

864.57602

292.6

[M+NH4]+

883.61712

305.4

[M+K]+

904.54646

304.0

[M+H-H2O]+

848.58056

286.8

[M+HCOO]-

910.58150

291.3

[M+CH3COO]-

924.59715

305.0

[M+Na-2H]-

886.55797

275.1

[M]+

865.58275

294.7

[M]-

865.58385

294.7

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

Ps(22:4(7z,10z,13z,16z)/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe