PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/22:0) (C48H84NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,44-45H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,14-12-,20-18-,27-25-,33-31-/t44-,45+/m1/s1

InChIKey

QJVRNLOKNFKQPK-XKMIUALWSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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(20:5(5z,8z,11z,14z,17z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe