PubChemLite - Ps(16:0/20:4(5z,8z,11z,14z)) (C42H74NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H74NO10P/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/h11,13,17-18,20,22,26,28,38-39H,3-10,12,14-16,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,18-17-,22-20-,28-26-/t38-,39+/m1/s1

InChIKey

DKLQKRSJZISZKW-KNFJROLASA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	784.51228	280.6
[M+Na]+	806.49422	284.3
[M-H]-	782.49772	277.6
[M+NH4]+	801.53882	288.6
[M+K]+	822.46816	285.9
[M+H-H2O]+	766.50226	270.8
[M+HCOO]-	828.50320	276.3
[M+CH3COO]-	842.51885	290.7
[M+Na-2H]-	804.47967	260.3
[M]+	783.50445	277.5
[M]-	783.50555	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.51228

280.6

[M+Na]+

806.49422

284.3

[M-H]-

782.49772

277.6

[M+NH4]+

801.53882

288.6

[M+K]+

822.46816

285.9

[M+H-H2O]+

766.50226

270.8

[M+HCOO]-

828.50320

276.3

[M+CH3COO]-

842.51885

290.7

[M+Na-2H]-

804.47967

260.3

[M]+

783.50445

277.5

[M]-

783.50555

277.5

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

Ps(16:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe