PubChemLite - Cerp(d18:1/18:0) (C36H72NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1

InChIKey

ZQQLMECVOXKFJK-NXCSZAMKSA-N

Compound name

[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 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]+	646.51698	262.0
[M+Na]+	668.49892	263.9
[M-H]-	644.50242	251.7
[M+NH4]+	663.54352	260.9
[M+K]+	684.47286	264.9
[M+H-H2O]+	628.50696	249.9
[M+HCOO]-	690.50790	259.9
[M+CH3COO]-	704.52355	270.1
[M+Na-2H]-	666.48437	241.1
[M]+	645.50915	255.6
[M]-	645.51025	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.51698

262.0

[M+Na]+

668.49892

263.9

[M-H]-

644.50242

251.7

[M+NH4]+

663.54352

260.9

[M+K]+

684.47286

264.9

[M+H-H2O]+

628.50696

249.9

[M+HCOO]-

690.50790

259.9

[M+CH3COO]-

704.52355

270.1

[M+Na-2H]-

666.48437

241.1

[M]+

645.50915

255.6

[M]-

645.51025

255.6

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

Cerp(d18:1/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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