PubChemLite - Ps(18:0/16:1(9z)) (C40H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,36-37H,3-13,15,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-/t36-,37+/m1/s1

InChIKey

BWQAJZLCZFRDSD-FQGNUJBYSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-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]+	762.52798	280.4
[M+Na]+	784.50992	282.6
[M-H]-	760.51342	275.6
[M+NH4]+	779.55452	287.4
[M+K]+	800.48386	284.7
[M+H-H2O]+	744.51796	270.5
[M+HCOO]-	806.51890	274.2
[M+CH3COO]-	820.53455	288.9
[M+Na-2H]-	782.49537	259.3
[M]+	761.52015	277.5
[M]-	761.52125	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

762.52798

280.4

[M+Na]+

784.50992

282.6

[M-H]-

760.51342

275.6

[M+NH4]+

779.55452

287.4

[M+K]+

800.48386

284.7

[M+H-H2O]+

744.51796

270.5

[M+HCOO]-

806.51890

274.2

[M+CH3COO]-

820.53455

288.9

[M+Na-2H]-

782.49537

259.3

[M]+

761.52015

277.5

[M]-

761.52125

277.5

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

Ps(18:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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