PubChemLite - Pe-cer(d16:1(4e)/24:0(2oh)) (C42H85N2O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCCC)O)O

InChI

InChI=1S/C42H85N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(46)42(47)44-39(38-51-52(48,49)50-37-36-43)40(45)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-41,45-46H,3-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b34-32+/t39-,40+,41?/m0/s1

InChIKey

MIHAATQWUYFGSX-SKJQHVFTSA-N

Compound name

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enyl] hydrogen 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]+	761.61672	282.8
[M+Na]+	783.59866	284.4
[M-H]-	759.60216	274.0
[M+NH4]+	778.64326	282.0
[M+K]+	799.57260	287.2
[M+H-H2O]+	743.60670	269.4
[M+HCOO]-	805.60764	273.3
[M+CH3COO]-	819.62329	293.5
[M+Na-2H]-	781.58411	259.6
[M]+	760.60889	274.4
[M]-	760.60999	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.61672

282.8

[M+Na]+

783.59866

284.4

[M-H]-

759.60216

274.0

[M+NH4]+

778.64326

282.0

[M+K]+

799.57260

287.2

[M+H-H2O]+

743.60670

269.4

[M+HCOO]-

805.60764

273.3

[M+CH3COO]-

819.62329

293.5

[M+Na-2H]-

781.58411

259.6

[M]+

760.60889

274.4

[M]-

760.60999

274.4

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

Pe-cer(d16:1(4e)/24:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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