PubChemLite - Pe(p-16:0/14:1(9z)) (C35H68NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C35H68NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,27,30,34H,3-9,11,13-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b12-10-,30-27-/t34-/m1/s1

InChIKey

BEOOYKHWLKFXRC-IEGLPGIQSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (Z)-tetradec-9-enoate

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]+	646.48058	259.5
[M+Na]+	668.46252	263.1
[M-H]-	644.46602	250.0
[M+NH4]+	663.50712	261.6
[M+K]+	684.43646	262.2
[M+H-H2O]+	628.47056	249.2
[M+HCOO]-	690.47150	263.8
[M+CH3COO]-	704.48715	271.2
[M+Na-2H]-	666.44797	239.9
[M]+	645.47275	254.8
[M]-	645.47385	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.48058

259.5

[M+Na]+

668.46252

263.1

[M-H]-

644.46602

250.0

[M+NH4]+

663.50712

261.6

[M+K]+

684.43646

262.2

[M+H-H2O]+

628.47056

249.2

[M+HCOO]-

690.47150

263.8

[M+CH3COO]-

704.48715

271.2

[M+Na-2H]-

666.44797

239.9

[M]+

645.47275

254.8

[M]-

645.47385

254.8

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

Pe(p-16:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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