PubChemLite - Ps(16:0/20:3(8z,11z,14z)) (C42H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,38-39H,3-10,12,14-16,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,18-17-,22-20-/t38-,39+/m1/s1

InChIKey

AURXVWGKRCWXBT-BDVHGAHCSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]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]+	786.52798	282.3
[M+Na]+	808.50992	285.9
[M+NH4]+	803.55452	288.9
[M+K]+	824.48386	287.4
[M-H]-	784.51342	277.5
[M+Na-2H]-	806.49537	283.0
[M]+	785.52015	282.7
[M]-	785.52125	282.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

786.52798

282.3

[M+Na]+

808.50992

285.9

[M+NH4]+

803.55452

288.9

[M+K]+

824.48386

287.4

[M-H]-

784.51342

277.5

[M+Na-2H]-

806.49537

283.0

[M]+

785.52015

282.7

[M]-

785.52125

282.7

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

Ps(16:0/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe