PubChemLite - C14 cerp (C32H64NO6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H64NO6P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39-40(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H2,36,37,38)/b27-25+/t30-,31+/m0/s1

InChIKey

SKNPSPOYFIEDJT-JHRQRACZSA-N

Compound name

[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadec-4-enyl] dihydrogen 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]+	590.45442	248.7
[M+Na]+	612.43636	251.3
[M-H]-	588.43986	240.0
[M+NH4]+	607.48096	247.8
[M+K]+	628.41030	250.7
[M+H-H2O]+	572.44440	237.1
[M+HCOO]-	634.44534	248.2
[M+CH3COO]-	648.46099	259.0
[M+Na-2H]-	610.42181	229.5
[M]+	589.44659	242.2
[M]-	589.44769	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.45442

248.7

[M+Na]+

612.43636

251.3

[M-H]-

588.43986

240.0

[M+NH4]+

607.48096

247.8

[M+K]+

628.41030

250.7

[M+H-H2O]+

572.44440

237.1

[M+HCOO]-

634.44534

248.2

[M+CH3COO]-

648.46099

259.0

[M+Na-2H]-

610.42181

229.5

[M]+

589.44659

242.2

[M]-

589.44769

242.2

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

C14 cerp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe