PubChemLite - Cerp(d18:0/16:0) (C34H70NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C34H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40)/t32-,33+/m0/s1

InChIKey

ILHPMPAVRAZOJB-JHOUSYSJSA-N

Compound name

[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate

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]+	620.50138	257.9
[M+Na]+	642.48332	259.5
[M-H]-	618.48682	247.6
[M+NH4]+	637.52792	256.6
[M+K]+	658.45726	260.2
[M+H-H2O]+	602.49136	246.0
[M+HCOO]-	664.49230	255.8
[M+CH3COO]-	678.50795	265.9
[M+Na-2H]-	640.46877	237.3
[M]+	619.49355	251.6
[M]-	619.49465	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.50138

257.9

[M+Na]+

642.48332

259.5

[M-H]-

618.48682

247.6

[M+NH4]+

637.52792

256.6

[M+K]+

658.45726

260.2

[M+H-H2O]+

602.49136

246.0

[M+HCOO]-

664.49230

255.8

[M+CH3COO]-

678.50795

265.9

[M+Na-2H]-

640.46877

237.3

[M]+

619.49355

251.6

[M]-

619.49465

251.6

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

Cerp(d18:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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