PubChemLite - Ps(14:0/18:1(9z)) (C38H72NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34-35H,3-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b17-16-/t34-,35+/m1/s1

InChIKey

BICJOKCGLBSQJG-ZZURSVERSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]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]+	734.49668	273.4
[M+Na]+	756.47862	276.5
[M+NH4]+	751.52322	280.2
[M+K]+	772.45256	277.4
[M-H]-	732.48212	268.4
[M+Na-2H]-	754.46407	274.5
[M]+	733.48885	273.5
[M]-	733.48995	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.49668

273.4

[M+Na]+

756.47862

276.5

[M+NH4]+

751.52322

280.2

[M+K]+

772.45256

277.4

[M-H]-

732.48212

268.4

[M+Na-2H]-

754.46407

274.5

[M]+

733.48885

273.5

[M]-

733.48995

273.5

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

Ps(14:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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