PubChemLite - Cerp(d18:1/16:0) (C34H68NO6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H68NO6P/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/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1

InChIKey

UNRULDRRONAKLU-TURZORIXSA-N

Compound name

[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-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]+	618.48573	255.4
[M+Na]+	640.46767	257.6
[M-H]-	616.47117	245.9
[M+NH4]+	635.51227	254.4
[M+K]+	656.44161	257.9
[M+H-H2O]+	600.47571	243.6
[M+HCOO]-	662.47665	254.1
[M+CH3COO]-	676.49230	264.6
[M+Na-2H]-	638.45312	235.4
[M]+	617.47790	248.9
[M]-	617.47900	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.48573

255.4

[M+Na]+

640.46767

257.6

[M-H]-

616.47117

245.9

[M+NH4]+

635.51227

254.4

[M+K]+

656.44161

257.9

[M+H-H2O]+

600.47571

243.6

[M+HCOO]-

662.47665

254.1

[M+CH3COO]-

676.49230

264.6

[M+Na-2H]-

638.45312

235.4

[M]+

617.47790

248.9

[M]-

617.47900

248.9

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

Cerp(d18:1/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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