PubChemLite - Ps(20:3(8z,11z,14z)/16:1(9z)) (C42H74NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,38-39H,3-10,12,15,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,16-14-,18-17-,22-20-/t38-,39+/m1/s1

InChIKey

JOPLYMFHYSLQEE-DTHZZQGCSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(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]+	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(20:3(8z,11z,14z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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