PubChemLite - Pe-cer(d16:2(4e,6e)/18:0) (C36H71N2O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b25-23+,29-27+/t34-,35+/m0/s1

InChIKey

YAWKJMJDATUWGZ-WQEAGDIWSA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(octadecanoylamino)hexadeca-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]+	659.51228	262.2
[M+Na]+	681.49422	266.6
[M-H]-	657.49772	255.0
[M+NH4]+	676.53882	261.8
[M+K]+	697.46816	265.8
[M+H-H2O]+	641.50226	250.0
[M+HCOO]-	703.50320	260.0
[M+CH3COO]-	717.51885	275.9
[M+Na-2H]-	679.47967	242.2
[M]+	658.50445	253.6
[M]-	658.50555	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.51228

262.2

[M+Na]+

681.49422

266.6

[M-H]-

657.49772

255.0

[M+NH4]+

676.53882

261.8

[M+K]+

697.46816

265.8

[M+H-H2O]+

641.50226

250.0

[M+HCOO]-

703.50320

260.0

[M+CH3COO]-

717.51885

275.9

[M+Na-2H]-

679.47967

242.2

[M]+

658.50445

253.6

[M]-

658.50555

253.6

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

Pe-cer(d16:2(4e,6e)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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