PubChemLite - N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate) (C34H69N2O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(CCN)O)NC(=O)CCCCCCCCCCCCC)O

InChI

InChI=1S/C34H69N2O5P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-33(37)32(31-41-42(39,40)30-29-35)36-34(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,32-33,37H,3-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b27-25+/t32-,33+/m0/s1

InChIKey

RLFHFEZNEPOFGM-DMVJVELGSA-N

Compound name

2-aminoethyl-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-4-enoxy]phosphinic acid

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]+	617.50168	255.4
[M+Na]+	639.48362	260.1
[M-H]-	615.48712	247.5
[M+NH4]+	634.52822	254.0
[M+K]+	655.45756	259.1
[M+H-H2O]+	599.49166	243.2
[M+HCOO]-	661.49260	253.2
[M+CH3COO]-	675.50825	269.8
[M+Na-2H]-	637.46907	236.1
[M]+	616.49385	246.6
[M]-	616.49495	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.50168

255.4

[M+Na]+

639.48362

260.1

[M-H]-

615.48712

247.5

[M+NH4]+

634.52822

254.0

[M+K]+

655.45756

259.1

[M+H-H2O]+

599.49166

243.2

[M+HCOO]-

661.49260

253.2

[M+CH3COO]-

675.50825

269.8

[M+Na-2H]-

637.46907

236.1

[M]+

616.49385

246.6

[M]-

616.49495

246.6

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

N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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