PubChemLite - I15:0 plasmalogen zwitterion (C35H70NO7P)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCC(C)C)COP(=O)(O)OCCN

InChI

InChI=1S/C35H70NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h23,28,32-34H,5-22,24-27,29-31,36H2,1-4H3,(H,38,39)/b28-23-/t34-/m1/s1

InChIKey

WFCKUURGYDSXHH-ILIIBKBHSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-13-methyltetradec-1-enoxy]propan-2-yl] 13-methyltetradecanoate

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]+	648.49628	259.9
[M+Na]+	670.47822	264.0
[M-H]-	646.48172	252.7
[M+NH4]+	665.52282	265.0
[M+K]+	686.45216	264.6
[M+H-H2O]+	630.48626	250.7
[M+HCOO]-	692.48720	258.6
[M+CH3COO]-	706.50285	273.7
[M+Na-2H]-	668.46367	241.2
[M]+	647.48845	255.9
[M]-	647.48955	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.49628

259.9

[M+Na]+

670.47822

264.0

[M-H]-

646.48172

252.7

[M+NH4]+

665.52282

265.0

[M+K]+

686.45216

264.6

[M+H-H2O]+

630.48626

250.7

[M+HCOO]-

692.48720

258.6

[M+CH3COO]-

706.50285

273.7

[M+Na-2H]-

668.46367

241.2

[M]+

647.48845

255.9

[M]-

647.48955

255.9

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

I15:0 plasmalogen zwitterion

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe