PubChemLite - Sm(d16:1/14:0) (C35H72N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCC)O

InChI

InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/p+1/b28-26+/t33-,34+/m0/s1

InChIKey

DRWSEQAGTUUHBS-FEBLJDHQSA-O

Compound name

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

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]+	648.52008	265.7
[M+Na]+	670.50202	269.1
[M-H]-	646.50552	261.6
[M+NH4]+	665.54662	268.9
[M+K]+	686.47596	268.5
[M+H-H2O]+	630.51006	248.8
[M+HCOO]-	692.51100	269.3
[M+CH3COO]-	706.52665	269.5
[M+Na-2H]-	668.48747	246.2
[M]+	647.51225	259.2
[M]-	647.51335	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.52008

265.7

[M+Na]+

670.50202

269.1

[M-H]-

646.50552

261.6

[M+NH4]+

665.54662

268.9

[M+K]+

686.47596

268.5

[M+H-H2O]+

630.51006

248.8

[M+HCOO]-

692.51100

269.3

[M+CH3COO]-

706.52665

269.5

[M+Na-2H]-

668.48747

246.2

[M]+

647.51225

259.2

[M]-

647.51335

259.2

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

Sm(d16:1/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe