PubChemLite - Pe-cer(d15:2(4e,6e)/18:0(2oh)) (C35H69N2O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCC)O)O

InChI

InChI=1S/C35H69N2O7P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-34(39)35(40)37-32(31-44-45(41,42)43-30-29-36)33(38)27-25-23-21-19-14-12-10-8-6-4-2/h21,23,25,27,32-34,38-39H,3-20,22,24,26,28-31,36H2,1-2H3,(H,37,40)(H,41,42)/b23-21+,27-25+/t32-,33+,34?/m0/s1

InChIKey

IWXIRCFOOPOFIG-KECPBDOHSA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)pentadeca-4,6-dienyl] 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]+	661.49153	258.3
[M+Na]+	683.47347	261.8
[M-H]-	659.47697	253.1
[M+NH4]+	678.51807	258.0
[M+K]+	699.44741	261.2
[M+H-H2O]+	643.48151	245.7
[M+HCOO]-	705.48245	252.4
[M+CH3COO]-	719.49810	273.5
[M+Na-2H]-	681.45892	238.4
[M]+	660.48370	249.2
[M]-	660.48480	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.49153

258.3

[M+Na]+

683.47347

261.8

[M-H]-

659.47697

253.1

[M+NH4]+

678.51807

258.0

[M+K]+

699.44741

261.2

[M+H-H2O]+

643.48151

245.7

[M+HCOO]-

705.48245

252.4

[M+CH3COO]-

719.49810

273.5

[M+Na-2H]-

681.45892

238.4

[M]+

660.48370

249.2

[M]-

660.48480

249.2

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

Pe-cer(d15:2(4e,6e)/18:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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