PubChemLite - Pe-cer(d16:2(4e,6e)/18:0(2oh)) (C36H71N2O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H71N2O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-35(40)36(41)38-33(32-45-46(42,43)44-31-30-37)34(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h22,24,26,28,33-35,39-40H,3-21,23,25,27,29-32,37H2,1-2H3,(H,38,41)(H,42,43)/b24-22+,28-26+/t33-,34+,35?/m0/s1

InChIKey

CYHSTOZGRZLJKI-ZOEVFGNZSA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)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]+	675.50718	261.5
[M+Na]+	697.48912	264.8
[M-H]-	673.49262	255.9
[M+NH4]+	692.53372	261.1
[M+K]+	713.46306	264.6
[M+H-H2O]+	657.49716	248.8
[M+HCOO]-	719.49810	255.2
[M+CH3COO]-	733.51375	276.3
[M+Na-2H]-	695.47457	241.2
[M]+	674.49935	252.4
[M]-	674.50045	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.50718

261.5

[M+Na]+

697.48912

264.8

[M-H]-

673.49262

255.9

[M+NH4]+

692.53372

261.1

[M+K]+

713.46306

264.6

[M+H-H2O]+

657.49716

248.8

[M+HCOO]-

719.49810

255.2

[M+CH3COO]-

733.51375

276.3

[M+Na-2H]-

695.47457

241.2

[M]+

674.49935

252.4

[M]-

674.50045

252.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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