PubChemLite - Pa(16:1(9z)/16:0) (C35H67O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)O

InChI

InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33H,3-12,14,16-32H2,1-2H3,(H2,38,39,40)/b15-13-/t33-/m1/s1

InChIKey

RCNDQKSBSIYZCH-AVKQKRQHSA-N

Compound name

[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] hexadecanoate

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]+	647.46462	259.2
[M+Na]+	669.44656	261.0
[M-H]-	645.45006	249.8
[M+NH4]+	664.49116	263.4
[M+K]+	685.42050	261.9
[M+H-H2O]+	629.45460	250.0
[M+HCOO]-	691.45554	262.1
[M+CH3COO]-	705.47119	266.5
[M+Na-2H]-	667.43201	239.7
[M]+	646.45679	257.3
[M]-	646.45789	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.46462

259.2

[M+Na]+

669.44656

261.0

[M-H]-

645.45006

249.8

[M+NH4]+

664.49116

263.4

[M+K]+

685.42050

261.9

[M+H-H2O]+

629.45460

250.0

[M+HCOO]-

691.45554

262.1

[M+CH3COO]-

705.47119

266.5

[M+Na-2H]-

667.43201

239.7

[M]+

646.45679

257.3

[M]-

646.45789

257.3

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

Pa(16:1(9z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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